************************************************************************ *************** 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 09:56:27 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.17402422 Isotope 1 5 : 0.00000000 0.00000000 -2.02597578 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0259757793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1740242207 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.986944 0.000000 1.000000 0.000000 IC 19.986944 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25285.46 MHz ( 0.843432 cm-1) @ Nuclear repulsion energy : 14.062500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.43633909 1.10906327 3.69943686 Time used in DERHAM is 0.17 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 4.78 seconds Total CPU time used in HERMIT: 5.21 seconds Total wall time used in HERMIT: 1.45 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383310 -7.696494 -1.645536 -0.792599 -0.432654 -0.234507 Huckel EWMO eigenvalues for symmetry : 2 -0.744883 -0.295017 Huckel EWMO eigenvalues for symmetry : 3 -0.744883 -0.295017 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:56:29 2020 Host name : nazare070.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 1.18 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -123.970464537 1.66D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.988643 @ MULPOP B 0.67; F -0.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.056311165 7.54D-01 -8.58D-02 5 1 1 0 Virial theorem: -V/T = 2.013227 @ MULPOP B 0.44; F -0.44; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.076802884 1.67D-01 -2.05D-02 5 1 1 0 Virial theorem: -V/T = 2.001473 @ MULPOP B 0.49; F -0.49; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.079126490 4.99D-02 -2.32D-03 5 1 1 0 Virial theorem: -V/T = 2.003269 @ MULPOP B 0.48; F -0.48; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.079670470 2.13D-02 -5.44D-04 5 1 1 0 Virial theorem: -V/T = 2.003246 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 6 -124.079792163 4.38D-03 -1.22D-04 5 1 1 0 Virial theorem: -V/T = 2.003231 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 7 -124.079796171 6.73D-04 -4.01D-06 5 1 1 0 Virial theorem: -V/T = 2.003241 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 8 -124.079796244 9.16D-05 -7.32D-08 5 1 1 0 Virial theorem: -V/T = 2.003241 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 9 -124.079796245 1.15D-05 -8.68D-10 5 1 1 0 Virial theorem: -V/T = 2.003240 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 10 -124.079796245 2.53D-06 -1.22D-11 5 1 1 0 Virial theorem: -V/T = 2.003240 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 11 -124.079796245 6.76D-07 -7.39D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.079796244741 6.76D-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 -26.26673426 -7.80220311 -1.51779535 -0.68722516 -0.45893535 0.11612351 0.12047855 0.28328610 0.36021053 0.41423792 0.48628929 0.64003841 0.70765550 1.04560638 1.05883205 1.12629104 1.16834012 1.22481153 1.53387872 1.74595642 1.77746767 2.12960726 2.30212972 2.37462723 2.46154085 2 B1 -0.60740829 0.03028248 0.19799757 0.41911561 0.64197077 0.73967981 1.07558254 1.18846306 1.34515293 1.49569297 2.19284869 2.32119854 2.42943195 3.35365013 3.67718920 3.88237921 4.00004089 4.05696942 4.59809527 4.88454700 5.34767799 3 B2 -0.60740829 0.03028248 0.19799757 0.41911561 0.64197077 0.73967981 1.07558254 1.18846306 1.34515293 1.49569297 2.19284869 2.32119854 2.42943195 3.35365013 3.67718920 3.88237921 4.00004089 4.05696942 4.59809527 4.88454700 5.34767799 4 A2 0.36021053 1.05883205 1.16834012 1.77746767 2.37462723 3.34763683 3.37358352 3.91946615 4.83019165 4.99550856 5.46368858 12.01340454 12.03074064 15.03582463 15.36653599 31.45830389 E(LUMO) : 0.03028248 au (symmetry 2) - E(HOMO) : -0.45893535 au (symmetry 1) ------------------------------------------ gap : 0.48921783 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.520 0.937 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.079796244741 @ Nuclear repulsion: 14.062500000000 @ Electronic energy: -138.142296244741 @ Final gradient norm: 0.000000675754 Date and time (Linux) : Wed Jan 22 09:56:30 2020 Host name : nazare070.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 B :s -0.0000 0.9983 -0.0043 0.0015 -0.0050 0.1346 -0.0806 2 B :s -0.0001 -0.0102 0.0840 -0.5795 -0.8285 0.9905 -0.3492 3 B :s -0.0000 -0.0099 -0.0038 -0.0675 0.0259 3.9883 -2.4889 4 B :s 0.0000 0.0204 -0.0111 0.1278 -0.0752 -4.6757 2.6436 5 B :s 0.0001 0.0028 -0.0087 0.1542 -0.0668 -6.8530 4.8431 6 B :pz 0.0001 0.0322 0.0761 -0.1870 0.4520 0.0951 0.4454 7 B :pz -0.0001 -0.0180 0.0002 -0.0170 -0.0129 0.3449 0.4445 8 B :pz 0.0002 -0.0205 -0.0310 0.1000 -0.0203 -1.5733 -2.2230 9 B :pz -0.0000 -0.0080 -0.0138 0.0583 -0.0747 0.9179 1.0725 10 B :dxx -0.0000 0.0011 -0.0007 0.0035 -0.0028 -0.1683 0.1095 11 B :dyy -0.0000 0.0011 -0.0007 0.0035 -0.0028 -0.1683 0.1095 12 B :dzz 0.0000 0.0012 0.0035 -0.0016 0.0025 -0.1784 0.0956 13 B :dxx 0.0000 -0.0034 -0.0040 -0.0104 0.0057 1.3462 -0.8488 14 B :dyy 0.0000 -0.0034 -0.0040 -0.0104 0.0057 1.3462 -0.8488 15 B :dzz -0.0001 -0.0045 0.0003 -0.0373 0.0305 1.3785 -0.8032 16 B :dxx -0.0000 -0.0005 -0.0035 -0.0125 0.0079 1.3483 -0.8611 17 B :dyy -0.0000 -0.0005 -0.0035 -0.0125 0.0079 1.3483 -0.8611 18 B :dzz 0.0000 -0.0006 0.0016 -0.0068 0.0177 1.3728 -1.0644 19 B :fxxz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0093 0.0101 20 B :fyyz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0093 0.0101 21 B :fzzz -0.0000 0.0009 0.0014 -0.0021 0.0011 0.0077 0.0110 22 B :fxxz -0.0000 0.0009 0.0006 -0.0048 -0.0022 0.1610 0.2209 23 B :fyyz -0.0000 0.0009 0.0006 -0.0048 -0.0022 0.1610 0.2209 24 B :fzzz -0.0000 0.0007 0.0026 -0.0074 -0.0009 0.1696 0.1954 25 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0004 -0.0553 0.0358 26 B :g500 -0.0000 0.0004 0.0001 0.0009 -0.0008 -0.1106 0.0717 27 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0010 -0.1141 0.0669 28 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0004 -0.0553 0.0358 29 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0010 -0.1141 0.0669 30 B :g500 0.0000 0.0003 0.0007 0.0010 -0.0006 -0.0580 0.0300 31 F :s 1.0017 0.0001 -0.0078 0.0003 0.0000 -0.0042 -0.0103 32 F :s 0.0065 0.0006 0.9382 0.1579 0.0414 -0.0690 -0.2169 33 F :s -0.0001 0.0000 0.0069 0.0070 -0.0019 0.0340 0.0825 34 F :s -0.0023 -0.0004 -0.0075 -0.0020 0.0026 0.0533 -0.0613 35 F :s -0.0028 0.0013 -0.0025 0.0391 0.0196 -0.4077 -0.2633 36 F :pz -0.0040 -0.0009 -0.0333 0.7497 -0.4279 0.1492 0.1423 37 F :pz 0.0021 0.0010 0.0051 -0.0068 0.0030 0.0054 -0.0555 38 F :pz 0.0020 -0.0027 -0.0234 -0.0088 0.0050 -0.0243 0.2617 39 F :pz 0.0009 -0.0002 0.0048 0.0147 -0.0375 0.1209 -0.2398 46 F :dxx 0.0002 -0.0001 0.0044 0.0040 -0.0022 0.0381 0.0507 47 F :dyy 0.0002 -0.0001 0.0044 0.0040 -0.0022 0.0381 0.0507 48 F :dzz 0.0002 0.0005 0.0090 -0.0106 0.0040 0.0242 0.0570 52 F :fxxz -0.0001 0.0003 0.0021 0.0007 -0.0009 0.0046 -0.0250 53 F :fyyz -0.0001 0.0003 0.0021 0.0007 -0.0009 0.0046 -0.0250 54 F :fzzz -0.0001 0.0002 0.0012 0.0031 -0.0019 0.0034 -0.0268 Orbital 8 9 10 11 12 13 14 1 B :s -0.0215 -0.0000 0.1501 0.3021 -0.0104 -0.0184 -0.2269 2 B :s -0.3750 -0.0000 0.3091 0.8525 -0.0303 -0.2609 -1.2993 3 B :s -0.6203 0.0000 5.7032 9.7853 0.0431 -1.3397 -7.9389 4 B :s 0.2085 -0.0000 -10.3386 -14.3758 0.0424 4.4823 17.4153 5 B :s 1.8012 -0.0000 -4.2481 -9.9871 0.0585 -1.8907 2.1907 6 B :pz -0.7551 0.0000 -0.3055 0.3046 -1.0971 -0.7076 -0.1565 7 B :pz 0.9412 0.0000 0.4803 -0.3396 -2.8077 -1.1072 -1.3909 8 B :pz -4.6111 -0.0000 -3.0276 2.1640 12.1650 6.0373 8.5353 9 B :pz 1.7888 0.0000 0.1007 0.0284 -0.8679 -1.0941 0.1217 10 B :dxx 0.0115 -0.1299 -0.1955 -0.4373 -0.0357 0.1179 0.3344 11 B :dyy 0.0115 0.1299 -0.1955 -0.4373 -0.0357 0.1179 0.3344 12 B :dzz 0.0430 -0.0000 -0.2893 -0.3808 0.1282 -0.1434 0.2602 13 B :dxx -0.1448 0.7415 1.6912 3.4166 0.2615 -0.8761 -2.7144 14 B :dyy -0.1448 -0.7415 1.6912 3.4166 0.2615 -0.8761 -2.7144 15 B :dzz -0.2769 0.0000 2.2293 3.0833 -0.7814 0.6813 -2.3283 16 B :dxx -0.3855 -0.6611 1.6946 2.6515 -0.1408 0.3660 -1.1051 17 B :dyy -0.3855 0.6611 1.6946 2.6515 -0.1408 0.3660 -1.1051 18 B :dzz -0.1784 0.0000 0.0899 3.7571 0.7401 0.0306 0.7005 19 B :fxxz 0.0207 -0.0001 -0.0006 0.0012 -0.0557 -0.0169 -0.0144 20 B :fyyz 0.0207 0.0001 -0.0006 0.0012 -0.0557 -0.0169 -0.0144 21 B :fzzz 0.0244 -0.0000 0.0126 -0.0106 -0.0582 -0.0271 -0.0312 22 B :fxxz 0.4304 -0.0030 0.2519 -0.1674 -1.2488 -0.5428 -0.5875 23 B :fyyz 0.4304 0.0030 0.2519 -0.1674 -1.2488 -0.5428 -0.5875 24 B :fzzz 0.4496 0.0000 0.0874 -0.0604 -1.2976 -0.3588 -0.4031 25 B :g500 0.0028 -0.0622 -0.0594 -0.1457 -0.0199 0.0515 0.1114 26 B :g500 0.0056 -0.0000 -0.1188 -0.2915 -0.0398 0.1031 0.2228 27 B :g500 0.0173 -0.0619 -0.1634 -0.2629 0.0449 -0.0216 0.2000 28 B :g500 0.0028 0.0622 -0.0594 -0.1457 -0.0199 0.0515 0.1114 29 B :g500 0.0173 0.0619 -0.1634 -0.2629 0.0449 -0.0216 0.2000 30 B :g500 0.0166 -0.0000 -0.1157 -0.1116 0.0560 -0.0591 0.0942 31 F :s -0.0108 -0.0000 0.0082 -0.0134 -0.0171 0.0463 -0.1288 32 F :s 0.0699 -0.0000 0.2211 -0.1898 -0.0879 0.0523 -0.1541 33 F :s 0.1045 0.0000 -0.1057 0.1509 0.2211 -0.4712 1.6522 34 F :s -0.0001 -0.0000 -0.5449 0.5212 0.2377 0.3232 2.1898 35 F :s -0.3171 0.0000 3.4894 -3.3293 -2.3335 0.1876 -14.9121 36 F :pz -0.4051 0.0000 -0.0529 0.0127 0.0349 -0.4176 -0.0620 37 F :pz -0.0915 -0.0000 -0.0400 0.0847 -0.0221 0.4558 0.2125 38 F :pz 0.3997 0.0000 0.3616 -0.4453 0.1488 -2.2065 -0.9993 39 F :pz -0.4247 -0.0000 -1.5311 1.1502 -0.1163 2.5240 3.6354 40 F :dxx 0.0044 -0.0005 -0.0011 0.0036 0.0082 -0.0181 0.0479 41 F :dyy 0.0044 0.0005 -0.0011 0.0036 0.0082 -0.0181 0.0479 42 F :dzz 0.0038 0.0000 -0.0045 0.0054 0.0021 -0.0144 0.0533 43 F :dxx 0.0089 -0.0011 -0.0092 0.0147 0.0146 -0.0289 0.1217 44 F :dyy 0.0089 0.0011 -0.0092 0.0147 0.0146 -0.0289 0.1217 45 F :dzz 0.0032 -0.0000 -0.0072 0.0032 0.0210 -0.0410 0.1191 46 F :dxx 0.0774 -0.0025 -0.2018 0.2256 0.1789 -0.2210 1.5761 47 F :dyy 0.0774 0.0025 -0.2018 0.2256 0.1789 -0.2210 1.5761 48 F :dzz 0.0533 -0.0000 -0.0897 0.1344 0.2444 -0.3937 1.4311 49 F :fxxz -0.0017 -0.0000 -0.0049 0.0038 -0.0026 0.0127 0.0043 50 F :fyyz -0.0017 0.0000 -0.0049 0.0038 -0.0026 0.0127 0.0043 51 F :fzzz -0.0014 -0.0000 -0.0030 0.0024 -0.0033 0.0114 0.0024 52 F :fxxz -0.0397 0.0010 -0.0317 0.0419 -0.0315 0.2264 0.0841 53 F :fyyz -0.0397 -0.0010 -0.0317 0.0419 -0.0315 0.2264 0.0841 54 F :fzzz -0.0412 -0.0000 -0.0452 0.0497 -0.0209 0.2347 0.1011 55 F :g500 0.0012 -0.0001 0.0001 0.0008 0.0034 -0.0071 0.0159 56 F :g500 0.0023 -0.0000 0.0003 0.0016 0.0069 -0.0142 0.0318 57 F :g500 0.0027 -0.0003 -0.0040 0.0039 0.0042 -0.0098 0.0369 58 F :g500 0.0012 0.0001 0.0001 0.0008 0.0034 -0.0071 0.0159 59 F :g500 0.0027 0.0003 -0.0040 0.0039 0.0042 -0.0098 0.0369 60 F :g500 0.0017 0.0000 -0.0028 0.0032 -0.0007 -0.0025 0.0200 Orbital 15 10 B :dxx 0.3510 11 B :dyy -0.3510 13 B :dxx -2.4571 14 B :dyy 2.4571 16 B :dxx 0.5837 17 B :dyy -0.5837 22 B :fxxz -0.0501 23 B :fyyz 0.0501 25 B :g500 0.1858 27 B :g500 0.1867 28 B :g500 -0.1858 29 B :g500 -0.1867 46 F :dxx -0.0230 47 F :dyy 0.0230 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1137 -0.7304 0.5647 0.1391 1.3728 -0.0418 -0.0644 2 B :px -0.0034 -0.1297 -0.9139 0.0829 2.4991 0.0443 0.0082 3 B :px 0.0374 0.6957 4.4660 -0.4112 -11.0433 -0.2831 0.0149 4 B :px 0.0025 -0.5661 -1.9315 0.1494 1.1097 -0.4083 -0.0881 5 B :dxz -0.0044 0.0099 0.0012 0.2867 -0.0263 0.0388 -0.6760 6 B :dxz -0.0118 -0.0582 0.0089 -1.6490 0.1877 -0.3320 4.7567 7 B :dxz -0.0212 0.0409 -0.0184 1.5165 -0.2121 -0.6850 -1.3175 8 B :fxxx -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003 9 B :fxyy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003 10 B :fxzz -0.0024 -0.0036 -0.0231 0.0025 0.0527 0.0091 -0.0057 11 B :fxxx -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253 12 B :fxyy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253 13 B :fxzz -0.0104 -0.0676 -0.4397 0.0451 1.1613 -0.0533 0.0672 14 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562 15 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562 16 B :g500 -0.0015 0.0053 -0.0002 0.1367 -0.0137 0.0263 -0.3588 17 F :px -0.9403 0.2096 -0.0308 -0.2403 0.0245 -0.4172 -0.2642 18 F :px 0.0076 0.0276 0.0281 0.0199 0.0383 0.8577 0.1632 19 F :px 0.0029 -0.1345 -0.1331 -0.1249 -0.1673 -3.9527 -0.7098 20 F :px -0.0385 0.1133 0.0464 -0.2581 0.2498 2.4176 0.6299 22 F :dxz 0.0026 0.0012 -0.0022 -0.0022 0.0007 0.0036 -0.0125 23 F :dxz 0.0134 0.0039 -0.0109 -0.0047 0.0015 -0.0052 -0.0613 24 F :fxxx -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012 25 F :fxyy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012 26 F :fxzz -0.0007 0.0007 0.0006 0.0005 0.0012 0.0170 0.0038 27 F :fxxx -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683 28 F :fxyy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683 29 F :fxzz -0.0028 0.0143 0.0160 0.0183 0.0150 0.4100 0.0577 Orbital 8 9 10 11 1 B :px -0.0000 -0.0929 -1.1331 -0.0541 2 B :px 0.0000 -0.1366 2.1149 0.0761 3 B :px 0.0000 0.5748 -10.0315 -0.1470 4 B :px 0.0000 0.1085 1.2533 0.2010 5 B :dxz -0.0000 0.1675 -0.0107 -0.3213 6 B :dxz 0.0000 -1.1790 0.0128 1.8431 7 B :dxz -0.0000 0.6880 -0.0880 0.3545 8 B :fxxx -0.0258 0.0170 0.0726 0.0136 9 B :fxyy 0.0774 0.0170 0.0726 0.0136 10 B :fxzz 0.0000 -0.0796 0.0819 -0.0612 11 B :fxxx 0.2173 -0.2227 1.4864 -0.0137 12 B :fxyy -0.6520 -0.2227 1.4864 -0.0137 13 B :fxzz -0.0000 0.7144 1.4089 0.5947 14 B :g500 0.0009 0.0862 -0.0004 -0.1386 15 B :g500 -0.0026 0.0862 -0.0004 -0.1386 16 B :g500 0.0000 0.0936 -0.0002 -0.1754 17 F :px -0.0000 -0.1106 -0.0434 -0.3929 18 F :px 0.0000 0.0598 0.0204 -1.0176 19 F :px -0.0000 -0.2385 -0.0941 4.4366 20 F :px 0.0000 -0.5982 0.1764 -1.4394 21 F :dxz -0.0000 -0.0104 -0.0019 0.0010 22 F :dxz -0.0000 -0.0066 -0.0063 0.1301 23 F :dxz 0.0000 -0.0515 -0.0404 1.2661 24 F :fxxx -0.0001 -0.0006 -0.0000 -0.0204 25 F :fxyy 0.0003 -0.0006 -0.0000 -0.0204 26 F :fxzz -0.0000 0.0059 0.0011 -0.0198 27 F :fxxx 0.0010 0.0318 0.0090 -0.4780 28 F :fxyy -0.0029 0.0318 0.0090 -0.4780 29 F :fxzz 0.0000 -0.0018 0.0045 -0.4820 30 F :g500 -0.0000 -0.0024 0.0005 -0.0251 31 F :g500 0.0001 -0.0024 0.0005 -0.0251 32 F :g500 -0.0000 -0.0010 0.0005 -0.0243 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1137 -0.7304 0.5647 0.1391 1.3728 -0.0418 -0.0644 2 B :py -0.0034 -0.1297 -0.9139 0.0829 2.4991 0.0443 0.0082 3 B :py 0.0374 0.6957 4.4660 -0.4112 -11.0433 -0.2831 0.0149 4 B :py 0.0025 -0.5661 -1.9315 0.1494 1.1097 -0.4083 -0.0881 5 B :dyz -0.0044 0.0099 0.0012 0.2867 -0.0263 0.0388 -0.6760 6 B :dyz -0.0118 -0.0582 0.0089 -1.6490 0.1877 -0.3320 4.7567 7 B :dyz -0.0212 0.0409 -0.0184 1.5165 -0.2121 -0.6850 -1.3175 8 B :fxxy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003 9 B :fyyy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003 10 B :fyzz -0.0024 -0.0036 -0.0231 0.0025 0.0527 0.0091 -0.0057 11 B :fxxy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253 12 B :fyyy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253 13 B :fyzz -0.0104 -0.0676 -0.4397 0.0451 1.1613 -0.0533 0.0672 14 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562 15 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562 16 B :g500 -0.0015 0.0053 -0.0002 0.1367 -0.0137 0.0263 -0.3588 17 F :py -0.9403 0.2096 -0.0308 -0.2403 0.0245 -0.4172 -0.2642 18 F :py 0.0076 0.0276 0.0281 0.0199 0.0383 0.8577 0.1632 19 F :py 0.0029 -0.1345 -0.1331 -0.1249 -0.1673 -3.9527 -0.7098 20 F :py -0.0385 0.1133 0.0464 -0.2581 0.2498 2.4176 0.6299 22 F :dyz 0.0026 0.0012 -0.0022 -0.0022 0.0007 0.0036 -0.0125 23 F :dyz 0.0134 0.0039 -0.0109 -0.0047 0.0015 -0.0052 -0.0613 24 F :fxxy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012 25 F :fyyy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012 26 F :fyzz -0.0007 0.0007 0.0006 0.0005 0.0012 0.0170 0.0038 27 F :fxxy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683 28 F :fyyy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683 29 F :fyzz -0.0028 0.0143 0.0160 0.0183 0.0150 0.4100 0.0577 Orbital 8 9 10 11 1 B :py -0.0000 -0.0929 -1.1331 -0.0541 2 B :py 0.0000 -0.1366 2.1149 0.0761 3 B :py 0.0000 0.5748 -10.0315 -0.1470 4 B :py 0.0000 0.1085 1.2533 0.2010 5 B :dyz -0.0000 0.1675 -0.0107 -0.3213 6 B :dyz 0.0000 -1.1790 0.0128 1.8431 7 B :dyz -0.0000 0.6880 -0.0880 0.3545 8 B :fxxy 0.0774 0.0170 0.0726 0.0136 9 B :fyyy -0.0258 0.0170 0.0726 0.0136 10 B :fyzz 0.0000 -0.0796 0.0819 -0.0612 11 B :fxxy -0.6520 -0.2227 1.4864 -0.0137 12 B :fyyy 0.2173 -0.2227 1.4864 -0.0137 13 B :fyzz -0.0000 0.7144 1.4089 0.5947 14 B :g500 -0.0026 0.0862 -0.0004 -0.1386 15 B :g500 0.0009 0.0862 -0.0004 -0.1386 16 B :g500 0.0000 0.0936 -0.0002 -0.1754 17 F :py -0.0000 -0.1106 -0.0434 -0.3929 18 F :py 0.0000 0.0598 0.0204 -1.0176 19 F :py -0.0000 -0.2385 -0.0941 4.4366 20 F :py 0.0000 -0.5982 0.1764 -1.4394 21 F :dyz -0.0000 -0.0104 -0.0019 0.0010 22 F :dyz -0.0000 -0.0066 -0.0063 0.1301 23 F :dyz 0.0000 -0.0515 -0.0404 1.2661 24 F :fxxy 0.0003 -0.0006 -0.0000 -0.0204 25 F :fyyy -0.0001 -0.0006 -0.0000 -0.0204 26 F :fyzz -0.0000 0.0059 0.0011 -0.0198 27 F :fxxy -0.0029 0.0318 0.0090 -0.4780 28 F :fyyy 0.0010 0.0318 0.0090 -0.4780 29 F :fyzz 0.0000 -0.0018 0.0045 -0.4820 30 F :g500 0.0001 -0.0024 0.0005 -0.0251 31 F :g500 -0.0000 -0.0024 0.0005 -0.0251 32 F :g500 0.0000 -0.0010 0.0005 -0.0243 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2597 -0.7021 0.0792 -0.0164 1.6135 0.0000 0.0024 2 B :dxy -1.4830 4.9142 -0.5633 0.0282 -7.0214 0.0000 -0.0354 3 B :dxy 1.3223 -1.1673 0.0934 -0.1397 0.8544 0.0000 0.0306 4 B :fxyz 0.0001 -0.0080 -0.1169 0.0419 0.0144 -0.0000 0.1259 5 B :fxyz 0.0059 0.1002 0.9797 -0.4895 -0.0247 0.0000 -0.0336 6 B :g500 0.1245 -0.3715 0.0420 -0.0124 0.7292 -0.2887 -0.0998 7 B :g500 0.1245 -0.3715 0.0420 -0.0124 0.7292 0.2887 -0.0998 8 B :g500 0.1238 -0.3734 0.0495 0.0352 0.7321 -0.0000 0.6177 10 F :dxy 0.0021 0.0040 0.0151 0.0979 0.0034 0.0000 -0.0236 11 F :dxy 0.0049 0.0459 0.2172 1.0628 0.0512 -0.0000 -0.2039 12 F :fxyz 0.0001 -0.0007 -0.0025 -0.0001 0.0008 -0.0000 0.0261 13 F :fxyz -0.0021 0.0002 0.0054 0.0014 -0.0033 -0.0000 -0.2363 14 F :g500 0.0003 -0.0009 -0.0037 -0.0230 -0.0014 -0.0002 0.0013 15 F :g500 0.0003 -0.0009 -0.0037 -0.0230 -0.0014 0.0002 0.0013 16 F :g500 0.0005 -0.0011 -0.0046 -0.0224 -0.0002 -0.0000 0.0075 Orbital 8 9 10 1 B :dxy 0.0061 -0.0653 0.3443 2 B :dxy -0.0829 0.8994 5.4785 3 B :dxy 0.0211 -0.0948 -0.5037 4 B :fxyz -1.1958 -0.0015 -0.0129 5 B :fxyz 0.5906 0.1452 0.0016 6 B :g500 -0.0023 -0.1350 -0.6923 7 B :g500 -0.0023 -0.1350 -0.6923 8 B :g500 0.0862 0.1462 -0.7077 9 F :dxy -0.0014 -0.0398 0.0055 10 F :dxy -0.0249 -0.0252 0.0017 11 F :dxy -0.0958 0.0281 -0.0232 12 F :fxyz -0.0012 -0.0858 0.0057 13 F :fxyz -0.0018 1.0158 -0.0708 14 F :g500 0.0002 -0.0270 0.0041 15 F :g500 0.0002 -0.0270 0.0041 16 F :g500 -0.0040 -0.0242 0.0006 Total CPU time used in SIRIUS : 2.62 seconds Total wall time used in SIRIUS : 0.96 seconds Date and time (Linux) : Wed Jan 22 09:56:30 2020 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | 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 : -124.5123135985456742 Iter. 1: Coupled cluster CC2 energy : -124.5117467368796440 Iter. 2: Coupled cluster CC2 energy : -124.5187420101271840 Iter. 3: Coupled cluster CC2 energy : -124.5224308963782249 Iter. 4: Coupled cluster CC2 energy : -124.5231702298191436 Iter. 5: Coupled cluster CC2 energy : -124.5233198112777018 Iter. 6: Coupled cluster CC2 energy : -124.5234173982194648 Iter. 7: Coupled cluster CC2 energy : -124.5234445474981015 Iter. 8: Coupled cluster CC2 energy : -124.5234381173835914 Iter. 9: Coupled cluster CC2 energy : -124.5234373291834942 Iter. 10: Coupled cluster CC2 energy : -124.5234366489513889 Iter. 11: Coupled cluster CC2 energy : -124.5234363887553997 Iter. 12: Coupled cluster CC2 energy : -124.5234360414821140 Iter. 13: Coupled cluster CC2 energy : -124.5234358837560791 Iter. 14: Coupled cluster CC2 energy : -124.5234357740058755 Iter. 15: Coupled cluster CC2 energy : -124.5234357368258458 Iter. 16: Coupled cluster CC2 energy : -124.5234357293848859 CC2 energy converged to within 0.10D-07 is -124.523435729385 Final 2-norm of the CC vector function: 1.26297583D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0797962447 Total MP2 energy: -124.5123135985 Total CC2 energy: -124.5234357294 +--------------------------------------------+ ! 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.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2426676061 6.6033214660 2 0.2459354852 6.6922449791 3 0.3412486783 9.2858488959 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.280768123244144 @@ 1 2 -124.277500244166234 @@ 1 3 -124.182187051100641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6554 % Double Excitation Contribution : 9.3446 % ||T1||/||T2|| : 3.1147 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 | | 0.641713 | | 2 2 | 2 1 | 277 | | -0.192587 | | 3 3 | 1 1 | 307 | | -0.641635 | | 3 3 | 2 1 | 308 | | 0.192560 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | -0.062953 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.062942 | | 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | 0.062948 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.062934 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.097355 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.097343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4702 % Double Excitation Contribution : 11.5298 % ||T1||/||T2|| : 2.7700 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 | | 0.615960 | | 3 3 | 1 1 | 307 | | 0.616003 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.094871 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.160114 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.094878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8958 Printed all single excitations greater than 0.188117 Printed all double excitations greater than 0.067911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1421 % Double Excitation Contribution : 4.8579 % ||T1||/||T2|| : 4.4255 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 | | 0.606477 | | 1 1 | 2 5 | 222 | | 0.657346 | | 1 1 | 3 5 | 223 | | -0.270581 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.044183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044081 -------------------------- 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.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2351041171 6.3975084598 2 0.2406887899 6.5494751374 3 0.2547709416 6.9326699772 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.288331612281695 @@ 1 2 -124.282746939472005 @@ 1 3 -124.268664787793924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5184 % Double Excitation Contribution (+/-): 1.7709 % / 1.7107 % ||T1||/||T2|| : 5.2652 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 | | 0.659904 | | 3 3 | 1 1 | 307 | | 0.659892 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2791 % Double Excitation Contribution (+/-): 1.1302 % / 2.5907 % ||T1||/||T2|| : 5.0868 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 | | 0.661147 | | 3 3 | 1 1 | 307 | | -0.661132 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.084054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1818 % Double Excitation Contribution (+/-): 0.2476 % / 0.5706 % ||T1||/||T2|| : 11.0100 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 | | 0.299197 | | 1 1 | 2 5 | 222 | | 0.749312 | | 1 1 | 3 5 | 223 | | -0.563062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 9 4 3 | 167 119 | (-) 13980 | 0.003888 | | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005866 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.006720 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.005886 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.004797 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.011804 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009202 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.009637 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.008934 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.014323 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.004138 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.004313 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005755 | | 1 1 1 1 | 15 2 5 4 | 235 167 | (-) 27662 | 0.004007 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005111 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.004633 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.005543 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.003912 | | 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | 0.004199 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005550 | | 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | -0.004713 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.003698 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.011959 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.004387 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.005711 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.006389 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.005638 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.007449 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.005786 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.003805 | | 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | -0.003903 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.005819 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.007520 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.007274 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006308 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.015798 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017072 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | -0.003951 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.004664 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.007217 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.008166 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | -0.007514 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.008191 | | 2 1 2 1 | 6 2 1 4 | 281 167 | (+) 39507 | -0.003721 | | 2 1 2 1 | 6 2 1 4 | 281 167 | (-) 39507 | -0.003957 | | 2 1 2 1 | 11 2 1 4 | 286 167 | (+) 40922 | -0.003661 | | 2 1 2 1 | 11 2 1 4 | 286 167 | (-) 40922 | -0.003984 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.011156 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.008994 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.004455 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005117 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004536 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.004858 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.003669 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.004331 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004345 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.003638 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004108 | | 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | 0.004257 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.007274 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006308 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.015798 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017072 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | -0.003951 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.004664 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.007217 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.008166 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | -0.007514 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.008191 | | 3 1 3 1 | 6 2 1 4 | 312 167 | (+) 48683 | -0.003721 | | 3 1 3 1 | 6 2 1 4 | 312 167 | (-) 48683 | -0.003957 | | 3 1 3 1 | 11 2 1 4 | 317 167 | (+) 50253 | 0.003661 | | 3 1 3 1 | 11 2 1 4 | 317 167 | (-) 50253 | 0.003984 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.011157 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.008994 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.004456 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005117 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004536 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.004858 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.003669 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.004331 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004345 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.003638 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004108 | | 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | 0.004257 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.004998 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.006290 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.005596 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.003916 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.004433 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.003730 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.008138 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.005138 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.004984 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.006290 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.005596 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.003916 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.004433 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.003730 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.008138 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.005138 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.004984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.003618 ******************************************************************************* -------------------------- 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. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2044415233 5.5631368402 2 0.3571731990 9.7191771482 3 0.3822431131 10.4013642117 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.318994206039946 @@ 2 2 -124.166262530357201 @@ 2 3 -124.141192616303712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8917 % Double Excitation Contribution : 5.1083 % ||T1||/||T2|| : 4.3100 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 | | -0.214700 | | 2 1 | 1 5 | 125 | | 0.899434 | | 2 1 | 2 5 | 126 | | -0.267103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052912 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.063063 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059138 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.067484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194825 Printed all double excitations greater than 0.045203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5379 % Double Excitation Contribution : 8.4621 % ||T1||/||T2|| : 3.2890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.276754 | | 1 2 | 2 1 | 157 | | -0.794062 | | 1 2 | 3 1 | 158 | | 0.358269 | | 2 1 | 1 4 | 94 | | -0.230945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 14 3 5 | 82 234 | 52740 | 0.062105 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.073225 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.106605 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | 0.088634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191351 Printed all double excitations greater than 0.058179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1206 % Double Excitation Contribution : 7.8794 % ||T1||/||T2|| : 3.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.244547 | | 2 1 | 1 4 | 94 | | 0.837158 | | 2 1 | 2 4 | 95 | | -0.240023 | | 2 1 | 1 5 | 125 | | 0.275996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.057388 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.062863 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.072474 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.061240 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.069300 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056393 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.067154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191959 Printed all double excitations greater than 0.056141 ******************************************************************************* -------------------------- 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. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1102188705 2.9992080329 2 0.3251162206 8.8468623924 3 0.3451491683 9.3919866290 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.413216858863720 @@ 2 2 -124.198319508758615 @@ 2 3 -124.178286561060972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4716 % Double Excitation Contribution (+/-): 0.1292 % / 0.3992 % ||T1||/||T2|| : 13.7208 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 | | 0.912148 | | 2 1 | 2 5 | 126 | | -0.367896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.015083 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.016553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1360 % Double Excitation Contribution (+/-): 0.7902 % / 2.0739 % ||T1||/||T2|| : 5.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.205856 | | 2 1 | 1 4 | 94 | | 0.873523 | | 2 1 | 2 4 | 95 | | -0.302595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.037641 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.039698 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.041406 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.042130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2389 % Double Excitation Contribution (+/-): 0.7460 % / 2.0151 % ||T1||/||T2|| : 5.9344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.293820 | | 1 2 | 2 1 | 157 | | 0.797530 | | 1 2 | 3 1 | 158 | | -0.395196 | | 2 1 | 1 4 | 94 | | 0.231059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.034639 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.049107 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.038323 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.043603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033233 ******************************************************************************* -------------------------- 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. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2044415233 5.5631368402 2 0.3571731990 9.7191771482 3 0.3822431131 10.4013642117 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.318994206039960 @@ 3 2 -124.166262530357201 @@ 3 3 -124.141192616303726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8917 % Double Excitation Contribution : 5.1083 % ||T1||/||T2|| : 4.3100 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 | | -0.214700 | | 3 1 | 1 5 | 125 | | 0.899434 | | 3 1 | 2 5 | 126 | | -0.267103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.052912 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.063063 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.067484 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194825 Printed all double excitations greater than 0.045203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5379 % Double Excitation Contribution : 8.4621 % ||T1||/||T2|| : 3.2890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.276754 | | 1 3 | 2 1 | 173 | | -0.794062 | | 1 3 | 3 1 | 174 | | 0.358269 | | 3 1 | 1 4 | 94 | | -0.230945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 38 2 5 | 50 258 | 58132 | 0.062105 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.073225 | | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | 0.088634 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.106605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191351 Printed all double excitations greater than 0.058179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1206 % Double Excitation Contribution : 7.8794 % ||T1||/||T2|| : 3.4192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.244547 | | 3 1 | 1 4 | 94 | | 0.837158 | | 3 1 | 2 4 | 95 | | -0.240023 | | 3 1 | 1 5 | 125 | | 0.275996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.057388 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.069300 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.061240 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.072474 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.062863 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056393 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.067154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191959 Printed all double excitations greater than 0.056141 ******************************************************************************* -------------------------- 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. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1102188705 2.9992080329 2 0.3251162206 8.8468623924 3 0.3451491683 9.3919866290 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.413216858863734 @@ 3 2 -124.198319508758630 @@ 3 3 -124.178286561060972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4716 % Double Excitation Contribution (+/-): 0.1292 % / 0.3992 % ||T1||/||T2|| : 13.7208 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 | | 0.912148 | | 3 1 | 2 5 | 126 | | -0.367896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.015083 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.016553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1360 % Double Excitation Contribution (+/-): 0.7902 % / 2.0739 % ||T1||/||T2|| : 5.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.205856 | | 3 1 | 1 4 | 94 | | 0.873523 | | 3 1 | 2 4 | 95 | | -0.302595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.037641 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042130 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.041406 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.039698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2389 % Double Excitation Contribution (+/-): 0.7460 % / 2.0151 % ||T1||/||T2|| : 5.9344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.293820 | | 1 3 | 2 1 | 173 | | 0.797530 | | 1 3 | 3 1 | 174 | | -0.395196 | | 3 1 | 1 4 | 94 | | 0.231059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.034639 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.043603 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.049107 | | 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.038323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033233 ******************************************************************************* -------------------------- 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. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2426674620 6.6033175432 2 0.2443508304 6.6491243288 3 0.4785914644 13.0231362161 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.280768267405662 @@ 4 2 -124.279084898958303 @@ 4 3 -124.044844265032822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9087 % Double Excitation Contribution : 11.0913 % ||T1||/||T2|| : 2.8313 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 | | 0.635425 | | 2 3 | 2 1 | 113 | | -0.190700 | | 3 2 | 1 1 | 81 | | 0.635499 | | 3 2 | 2 1 | 82 | | -0.190723 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092712 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.092703 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.100101 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.100111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.188583 Printed all double excitations greater than 0.066607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5590 % Double Excitation Contribution : 10.4410 % ||T1||/||T2|| : 2.9288 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 | | -0.637980 | | 2 3 | 2 1 | 113 | | 0.190184 | | 3 2 | 1 1 | 81 | | 0.638024 | | 3 2 | 2 1 | 82 | | -0.190196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089245 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.089239 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.089239 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.089246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.189271 Printed all double excitations greater than 0.064625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3789 % Double Excitation Contribution : 10.6211 % ||T1||/||T2|| : 2.9009 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 | | 0.198107 | | 2 3 | 2 1 | 113 | | 0.631820 | | 3 2 | 1 1 | 81 | | 0.198140 | | 3 2 | 2 1 | 82 | | 0.631928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.095831 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.086259 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.086245 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.095815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.189081 Printed all double excitations greater than 0.065180 ******************************************************************************* -------------------------- 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. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2406889689 6.5494800085 2 0.2440533680 6.6410299638 3 0.4792201979 13.0402449249 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.282746760458906 @@ 4 2 -124.279382361407500 @@ 4 3 -124.044215531534334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2791 % Double Excitation Contribution (+/-): 1.1302 % / 2.5908 % ||T1||/||T2|| : 5.0868 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 | | 0.661125 | | 3 2 | 1 1 | 81 | | 0.661159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.040101 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.040099 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043958 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.043960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0289 % Double Excitation Contribution (+/-): 1.1556 % / 2.8155 % ||T1||/||T2|| : 4.9175 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 | | -0.660886 | | 3 2 | 1 1 | 81 | | 0.660938 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.042343 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.042340 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.050051 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.050054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8095 % Double Excitation Contribution (+/-): 1.4084 % / 2.7820 % ||T1||/||T2|| : 4.7816 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 | | 0.199872 | | 2 3 | 2 1 | 113 | | 0.655312 | | 3 2 | 1 1 | 81 | | 0.200100 | | 3 2 | 2 1 | 82 | | 0.656035 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.049463 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.044498 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.044446 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.049407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040941 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 : -124.5234357293848859 Iter. 1: Coupled cluster CCSD energy : -124.5073747533246120 Iter. 2: Coupled cluster CCSD energy : -124.5165216835889197 Iter. 3: Coupled cluster CCSD energy : -124.5231648678171723 Iter. 4: Coupled cluster CCSD energy : -124.5223603471124534 Iter. 5: Coupled cluster CCSD energy : -124.5224530705987149 Iter. 6: Coupled cluster CCSD energy : -124.5223371819571270 Iter. 7: Coupled cluster CCSD energy : -124.5222932725636582 Iter. 8: Coupled cluster CCSD energy : -124.5222869046800298 Iter. 9: Coupled cluster CCSD energy : -124.5222894374434190 Iter. 10: Coupled cluster CCSD energy : -124.5222871756538723 Iter. 11: Coupled cluster CCSD energy : -124.5222874851117609 Iter. 12: Coupled cluster CCSD energy : -124.5222873716885630 Iter. 13: Coupled cluster CCSD energy : -124.5222874123508348 Iter. 14: Coupled cluster CCSD energy : -124.5222872658493571 Iter. 15: Coupled cluster CCSD energy : -124.5222872495896667 Iter. 16: Coupled cluster CCSD energy : -124.5222872750468923 Iter. 17: Coupled cluster CCSD energy : -124.5222872751456862 CCSD energy converged to within 0.10D-07 is -124.522287275146 Final 2-norm of the CC vector function: 6.23607390D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0797962447 Total RSTAR energy: -124.5234357294 Total CCSD energy: -124.5222872751 +--------------------------------------------+ ! 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 0.2765632819 7.5256697214 2 0.2951162712 8.0305222423 3 0.3550928986 9.6625692954 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.245723993274908 @@ 1 2 -124.227171003944306 @@ 1 3 -124.167194376496496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0248 % Double Excitation Contribution : 7.9752 % ||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 2 | 1 1 | 276 | | 0.647264 | | 3 3 | 1 1 | 307 | | -0.647264 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.065671 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.065671 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.056655 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.056655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7109 % Double Excitation Contribution : 7.2891 % ||T1||/||T2|| : 3.5664 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 | | -0.192587 | | 1 1 | 2 5 | 222 | | -0.333714 | | 1 1 | 3 5 | 223 | | 0.236483 | | 2 2 | 1 1 | 276 | | 0.565288 | | 3 3 | 1 1 | 307 | | 0.565288 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.073852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.192573 Printed all double excitations greater than 0.053997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8181 % Double Excitation Contribution : 8.1819 % ||T1||/||T2|| : 3.3499 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 | | 0.610248 | | 1 1 | 2 5 | 222 | | 0.504275 | | 1 1 | 3 5 | 223 | | -0.207089 | | 2 2 | 1 1 | 276 | | 0.311098 | | 3 3 | 1 1 | 307 | | 0.311098 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.062801 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.076473 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.062801 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.076473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191644 Printed all double excitations greater than 0.057208 -------------------------- 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 0.2583523667 7.0301255106 2 0.2637148615 7.1760464170 3 0.2721527650 7.4056534526 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.263934908489531 @@ 1 2 -124.258572413688682 @@ 1 3 -124.250134510131943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9548 % Double Excitation Contribution (+/-): 0.2061 % / 0.8391 % ||T1||/||T2|| : 9.7301 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 | | 0.304756 | | 1 1 | 2 5 | 222 | | 0.731102 | | 1 1 | 3 5 | 223 | | -0.569009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005009 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.007836 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.007586 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.005311 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.010783 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.008497 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.013263 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.007852 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.018408 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005364 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.006372 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005073 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.007689 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.007384 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.005414 | | 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | 0.004175 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005618 | | 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | -0.004879 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.005160 | | 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | -0.004736 | | 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | -0.004245 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.013590 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.004278 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.005936 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.009471 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.008663 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.006200 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.009780 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008345 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006434 | | 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | -0.004942 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.008791 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.004979 | | 1 1 1 1 | 11 3 5 5 | 231 223 | (-) 26788 | -0.004263 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.010599 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.006209 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.005378 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011600 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.014396 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.004775 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.005933 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.006682 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | -0.005068 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.006549 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.011101 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.009602 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005328 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005347 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004304 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005327 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.008373 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.005340 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.006454 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004537 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004317 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.006209 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.005378 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011600 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.014396 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.004775 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.005933 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.006682 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | -0.005068 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.006549 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.011101 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.009602 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005328 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005347 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004304 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005327 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.008373 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.005340 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.006454 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004537 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004317 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.004562 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.011764 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.006158 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.010342 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.007230 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.007721 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.004279 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.006212 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.004962 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005339 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005537 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.012389 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007030 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.006232 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.005114 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.008948 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.006312 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.004408 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.004260 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.011764 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.006158 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.010342 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.007230 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.007721 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.004279 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.006212 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.004962 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005339 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005537 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.012389 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007030 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.006232 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.005114 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.008948 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.006312 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.004408 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.004260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.004089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6043 % Double Excitation Contribution (+/-): 0.9527 % / 1.4430 % ||T1||/||T2|| : 6.3829 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 | | -0.218577 | | 2 2 | 1 1 | 276 | | 0.633749 | | 3 3 | 1 1 | 307 | | 0.633749 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033333 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.033333 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.036515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3221 % Double Excitation Contribution (+/-): 0.7771 % / 1.9008 % ||T1||/||T2|| : 6.0285 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 | | 0.664642 | | 3 3 | 1 1 | 307 | | -0.664641 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033571 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.034376 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.033571 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.034376 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032729 ******************************************************************************* -------------------------- 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 0.2099413389 5.7127944338 2 0.3657347394 9.9521485122 3 0.3905605897 10.6276942629 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.312345936266524 @@ 2 2 -124.156552535764632 @@ 2 3 -124.131726685471662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6758 % Double Excitation Contribution : 6.3242 % ||T1||/||T2|| : 3.8487 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 | | 0.898359 | | 2 1 | 2 5 | 126 | | -0.272903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057988 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077857 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.057252 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.060212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.193573 Printed all double excitations greater than 0.050296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2877 % Double Excitation Contribution : 8.7123 % ||T1||/||T2|| : 3.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.301134 | | 1 2 | 2 1 | 157 | | -0.733500 | | 1 2 | 3 1 | 158 | | 0.429851 | | 2 1 | 1 4 | 94 | | -0.251508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.071335 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.089436 | | 2 1 1 1 | 21 16 1 5 | 21 236 | 53131 | -0.063184 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.062576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191089 Printed all double excitations greater than 0.059033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7246 % Double Excitation Contribution : 11.2754 % ||T1||/||T2|| : 2.8051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.247248 | | 2 1 | 1 4 | 94 | | 0.822399 | | 2 1 | 2 4 | 95 | | -0.230283 | | 2 1 | 1 5 | 125 | | 0.215910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.082058 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.084365 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125884 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.136292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.188387 Printed all double excitations greater than 0.067158 ******************************************************************************* -------------------------- 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 0.1176183160 3.2005571874 2 0.3351092978 9.1187878558 3 0.3523077552 9.5867816868 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.404668959122262 @@ 2 2 -124.187177977307655 @@ 2 3 -124.169979519948427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3608 % Double Excitation Contribution (+/-): 0.0973 % / 0.5419 % ||T1||/||T2|| : 12.4678 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 | | 0.910717 | | 2 1 | 2 5 | 126 | | -0.367654 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018977 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2100 % Double Excitation Contribution (+/-): 0.4802 % / 2.3099 % ||T1||/||T2|| : 5.9027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | -0.283037 | | 1 2 | 3 1 | 158 | | 0.207559 | | 2 1 | 1 4 | 94 | | 0.832765 | | 2 1 | 2 4 | 95 | | -0.290710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.035049 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.050243 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.040825 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.045378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.3940 % / 1.9941 % ||T1||/||T2|| : 6.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.300603 | | 1 2 | 2 1 | 157 | | 0.722243 | | 1 2 | 3 1 | 158 | | -0.443965 | | 2 1 | 1 4 | 94 | | 0.331066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.040338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030907 ******************************************************************************* -------------------------- 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 0.2099413389 5.7127944338 2 0.3657347394 9.9521485122 3 0.3905605897 10.6276942629 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.312345936266524 @@ 3 2 -124.156552535764618 @@ 3 3 -124.131726685471648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6758 % Double Excitation Contribution : 6.3242 % ||T1||/||T2|| : 3.8487 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 | | 0.898359 | | 3 1 | 2 5 | 126 | | -0.272903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.057988 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077857 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.057252 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.060212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.193573 Printed all double excitations greater than 0.050296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2877 % Double Excitation Contribution : 8.7123 % ||T1||/||T2|| : 3.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.301134 | | 1 3 | 2 1 | 173 | | -0.733500 | | 1 3 | 3 1 | 174 | | 0.429851 | | 3 1 | 1 4 | 94 | | -0.251508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.071335 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.089436 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.062576 | | 1 1 3 1 | 44 39 1 5 | 215 259 | 58523 | -0.063184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191089 Printed all double excitations greater than 0.059033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7246 % Double Excitation Contribution : 11.2754 % ||T1||/||T2|| : 2.8051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.247248 | | 3 1 | 1 4 | 94 | | 0.822399 | | 3 1 | 2 4 | 95 | | -0.230283 | | 3 1 | 1 5 | 125 | | 0.215910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.082058 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.084365 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125884 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.136292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.188387 Printed all double excitations greater than 0.067158 ******************************************************************************* -------------------------- 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 0.1176183160 3.2005571874 2 0.3351092978 9.1187878558 3 0.3523077552 9.5867816868 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.404668959122247 @@ 3 2 -124.187177977307641 @@ 3 3 -124.169979519948413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3608 % Double Excitation Contribution (+/-): 0.0973 % / 0.5419 % ||T1||/||T2|| : 12.4678 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 | | 0.910717 | | 3 1 | 2 5 | 126 | | -0.367654 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018977 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2100 % Double Excitation Contribution (+/-): 0.4802 % / 2.3099 % ||T1||/||T2|| : 5.9027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | -0.283037 | | 1 3 | 3 1 | 174 | | 0.207559 | | 3 1 | 1 4 | 94 | | 0.832765 | | 3 1 | 2 4 | 95 | | -0.290710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.035049 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.050243 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.040825 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.045378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.3940 % / 1.9941 % ||T1||/||T2|| : 6.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.300603 | | 1 3 | 2 1 | 173 | | 0.722243 | | 1 3 | 3 1 | 174 | | -0.443965 | | 3 1 | 1 4 | 94 | | 0.331066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.040338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030907 ******************************************************************************* -------------------------- 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 0.2765642178 7.5256951892 2 0.2789005837 7.5892709402 3 0.4166459800 11.3375138423 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.245723057350489 @@ 4 2 -124.243386691416902 @@ 4 3 -124.105641295108143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1707 % Double Excitation Contribution : 8.8293 % ||T1||/||T2|| : 3.2134 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 | | 0.644248 | | 3 2 | 1 1 | 81 | | 0.644248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.072124 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.065362 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.059654 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.059654 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.065362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4927 % Double Excitation Contribution : 7.5073 % ||T1||/||T2|| : 3.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.649155 | | 3 2 | 1 1 | 81 | | 0.649155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.056362 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.066138 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.056362 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.066138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6409 % Double Excitation Contribution : 86.3591 % ||T1||/||T2|| : 0.3974 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 | | 0.075149 | | 3 2 | 1 1 | 81 | | 0.075149 | | 4 1 | 1 5 | 65 | | -0.332471 | | 4 1 | 2 5 | 66 | | -0.107159 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.782361 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.286986 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.286986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.073867 Printed all double excitations greater than 0.185859 ******************************************************************************* -------------------------- 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 0.2721519693 7.4056318000 2 0.2762291293 7.5165769670 3 0.3986356606 10.8474281191 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.250135305850065 @@ 4 2 -124.246058145860459 @@ 4 3 -124.123651614592390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3221 % Double Excitation Contribution (+/-): 0.7771 % / 1.9008 % ||T1||/||T2|| : 6.0285 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 | | 0.664647 | | 3 2 | 1 1 | 81 | | 0.664646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.033571 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.034378 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.033571 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.034378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8576 % Double Excitation Contribution (+/-): 0.7872 % / 2.3552 % ||T1||/||T2|| : 5.5518 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 | | -0.664211 | | 3 2 | 1 1 | 81 | | 0.664211 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.041469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2996 % Double Excitation Contribution (+/-): 3.2597 % / 90.4407 % ||T1||/||T2|| : 0.2593 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 | | -0.171309 | | 3 2 | 1 1 | 81 | | 0.171309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.797687 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.310240 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.310240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.050198 Printed all double excitations greater than 0.193598 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 : -124.5222872751456862 Iter. 1: Coupled cluster CC3 energy : -124.5411811678761467 Iter. 2: Coupled cluster CC3 energy : -124.5401349903444128 Iter. 3: Coupled cluster CC3 energy : -124.5412769359858913 Iter. 4: Coupled cluster CC3 energy : -124.5418929604017677 Iter. 5: Coupled cluster CC3 energy : -124.5418735369177909 Iter. 6: Coupled cluster CC3 energy : -124.5418232891468620 Iter. 7: Coupled cluster CC3 energy : -124.5418401047810448 Iter. 8: Coupled cluster CC3 energy : -124.5418380464309109 Iter. 9: Coupled cluster CC3 energy : -124.5418379259160844 Iter. 10: Coupled cluster CC3 energy : -124.5418382406124351 Iter. 11: Coupled cluster CC3 energy : -124.5418382745868797 Iter. 12: Coupled cluster CC3 energy : -124.5418382759742997 CC3 energy converged to within 0.10D-07 is -124.541838275974 Final 2-norm of the CC vector function: 1.05071521D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0797962447 Total RSTAR energy: -124.5222872751 Total CC3 energy: -124.5418382760 +--------------------------------------------+ ! 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= 0.355093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2541890791 6.9168366931 2 0.2634230819 7.1681066915 3 0.3445527091 9.3757561487 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.287649196882626 @@ 1 2 -124.278415194068430 @@ 1 3 -124.197285566843874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4587 % Double Excitation Contribution : 15.5413 % ||T1||/||T2|| : 2.3312 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 | | 0.615913 | | 2 2 | 2 1 | 277 | | -0.192813 | | 3 3 | 1 1 | 307 | | -0.615913 | | 3 3 | 2 1 | 308 | | 0.192813 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.091329 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.098650 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.091329 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.098650 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.109822 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.109822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.183803 Printed all double excitations greater than 0.078845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7509 % Double Excitation Contribution : 18.2491 % ||T1||/||T2|| : 2.1165 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 | | -0.277215 | | 1 1 | 3 5 | 223 | | 0.196506 | | 2 2 | 1 1 | 276 | | 0.548009 | | 3 3 | 1 1 | 307 | | 0.548009 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.085792 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.087026 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.085792 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.087026 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.106726 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.196654 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.106726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8986 Printed all single excitations greater than 0.180832 Printed all double excitations greater than 0.085438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4530 % Double Excitation Contribution : 11.5470 % ||T1||/||T2|| : 2.7677 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 | | 0.656451 | | 1 1 | 2 5 | 222 | | 0.547908 | | 1 1 | 3 5 | 223 | | -0.245987 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.086295 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.094566 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.086295 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.094566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9080 Printed all single excitations greater than 0.188099 Printed all double excitations greater than 0.067962 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= 0.344553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254363 6.921582 2 0.263743 7.176821 3 0.344629 9.377825 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.197209532630893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5267 % Double Excitation Contribution : 15.4733 % ||T1||/||T2|| : 2.3373 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 | | 0.616178 | | 2 2 | 2 1 | 277 | | -0.192834 | | 3 3 | 1 1 | 307 | | -0.616178 | | 3 3 | 2 1 | 308 | | 0.192834 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.091075 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.098427 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.091075 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.098427 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.109328 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.109328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.183877 Printed all double excitations greater than 0.078672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8860 % Double Excitation Contribution : 18.1140 % ||T1||/||T2|| : 2.1262 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 | | -0.277452 | | 1 1 | 3 5 | 223 | | 0.196679 | | 2 2 | 1 1 | 276 | | 0.548494 | | 3 3 | 1 1 | 307 | | 0.548494 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.085475 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.086771 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.085475 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.086771 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.106153 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.195286 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.106153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8987 Printed all single excitations greater than 0.180982 Printed all double excitations greater than 0.085121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4739 % Double Excitation Contribution : 11.5261 % ||T1||/||T2|| : 2.7706 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 | | 0.656345 | | 1 1 | 2 5 | 222 | | 0.547608 | | 1 1 | 3 5 | 223 | | -0.245801 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.086181 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.094507 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.086181 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.094507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.188121 Printed all double excitations greater than 0.067900 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= 0.263743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255651 6.956610 2 0.265980 7.237695 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= 0.265980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255618 6.955718 2 0.265925 7.236193 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.275913066002332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0129 % Double Excitation Contribution : 14.9871 % ||T1||/||T2|| : 2.3817 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 | | 0.618160 | | 2 2 | 2 1 | 277 | | -0.192688 | | 3 3 | 1 1 | 307 | | -0.618160 | | 3 3 | 2 1 | 308 | | 0.192688 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.089072 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.096813 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.089072 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.096813 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.105995 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.105995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.184405 Printed all double excitations greater than 0.077426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8036 % Double Excitation Contribution : 17.1964 % ||T1||/||T2|| : 2.1943 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 | | -0.278820 | | 1 1 | 3 5 | 223 | | 0.197877 | | 2 2 | 1 1 | 276 | | 0.551778 | | 3 3 | 1 1 | 307 | | 0.551778 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.083162 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.084925 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.083162 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.084925 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.102194 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.186052 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.102194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8998 Printed all single excitations greater than 0.181993 Printed all double excitations greater than 0.082937 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255768 6.959794 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255767 6.959773 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.286071331133343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0707 % Double Excitation Contribution : 14.9293 % ||T1||/||T2|| : 2.3871 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 | | 0.618386 | | 2 2 | 2 1 | 277 | | -0.192705 | | 3 3 | 1 1 | 307 | | -0.618386 | | 3 3 | 2 1 | 308 | | 0.192705 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.088869 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.096626 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.088869 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.096626 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.105571 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.105571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.184468 Printed all double excitations greater than 0.077277 -------------------------- 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= 0.272153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2479343554 6.7466370037 2 0.2539991173 6.9116675695 3 0.2551629407 6.9433368162 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.293903920573030 @@ 1 2 -124.287839158685131 @@ 1 3 -124.286675335249299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3358 % Double Excitation Contribution (+/-): 2.8417 % / 2.8225 % ||T1||/||T2|| : 4.0810 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 | | 0.646853 | | 2 2 | 2 1 | 277 | | -0.196771 | | 3 3 | 1 1 | 307 | | 0.646853 | | 3 3 | 2 1 | 308 | | -0.196771 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050819 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.049787 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.050819 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.049787 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.091617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194253 Printed all double excitations greater than 0.047599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0288 % Double Excitation Contribution (+/-): 1.7083 % / 4.2629 % ||T1||/||T2|| : 3.9683 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 | | 0.649627 | | 2 2 | 2 1 | 277 | | -0.199270 | | 3 3 | 1 1 | 307 | | -0.649627 | | 3 3 | 2 1 | 308 | | 0.199270 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050463 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051401 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.050463 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.051401 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.099996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4770 % Double Excitation Contribution (+/-): 0.3143 % / 1.2087 % ||T1||/||T2|| : 8.0411 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 | | 0.309974 | | 1 1 | 2 5 | 222 | | 0.741544 | | 1 1 | 3 5 | 223 | | -0.562574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005323 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.008576 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.008393 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006198 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.012966 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009103 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.015549 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.009510 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.020543 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005559 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.006833 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005327 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.009251 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.008240 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.005795 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005647 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.005884 | | 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | -0.005191 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.015417 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.006286 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.010538 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.009586 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.006595 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010635 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008776 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006763 | | 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | -0.005114 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009974 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.005640 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.011189 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.007475 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.010757 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.017724 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.023126 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | -0.005825 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.008067 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.006922 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.008572 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | -0.005347 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.006806 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.012449 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.017646 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005254 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005473 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.007000 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005232 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009162 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.008406 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.005507 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.006547 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.005682 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004937 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.005048 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.007475 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.010757 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.017724 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.023126 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | -0.005825 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.008067 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.006922 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.008572 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | -0.005347 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.006806 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.012449 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.017646 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005254 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005473 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.007000 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005232 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009162 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.008406 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.005507 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.006547 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.005682 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004937 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.005048 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.019436 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.009351 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.011436 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.007563 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.011079 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.005541 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.006709 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005120 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006544 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006027 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013180 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007150 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.006558 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007097 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.014805 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008907 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.007261 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005573 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.019436 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.009351 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.011436 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.007563 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.011079 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.005541 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.006709 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005120 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006544 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006027 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013180 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007150 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.006558 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007097 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.014805 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008907 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.007261 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.004936 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= 0.255163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248094 6.750970 2 0.254197 6.917052 3 0.255242 6.945484 Converged root to diff. -0.000079 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.286596435683023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3826 % Double Excitation Contribution (+/-): 2.8092 % / 2.8082 % ||T1||/||T2|| : 4.0990 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 | | 0.646944 | | 2 2 | 2 1 | 277 | | -0.196677 | | 3 3 | 1 1 | 307 | | 0.646944 | | 3 3 | 2 1 | 308 | | -0.196677 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050643 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.049632 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.050643 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.049632 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.090720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194301 Printed all double excitations greater than 0.047402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0771 % Double Excitation Contribution (+/-): 1.6953 % / 4.2276 % ||T1||/||T2|| : 3.9854 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 | | 0.649832 | | 2 2 | 2 1 | 277 | | -0.199193 | | 3 3 | 1 1 | 307 | | -0.649832 | | 3 3 | 2 1 | 308 | | 0.199193 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050267 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051251 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.050267 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.051251 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.099150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4814 % Double Excitation Contribution (+/-): 0.3132 % / 1.2054 % ||T1||/||T2|| : 8.0531 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 | | 0.309964 | | 1 1 | 2 5 | 222 | | 0.741484 | | 1 1 | 3 5 | 223 | | -0.562609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005316 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.008575 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.008378 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006194 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.012946 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009098 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.015530 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.009499 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.020527 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005558 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.006832 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005324 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.009244 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.008240 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.005792 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005648 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.005880 | | 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | -0.005188 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.015409 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.006283 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.010533 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.009583 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.006593 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010631 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008774 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006762 | | 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | -0.005113 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009972 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.005634 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.011187 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.007427 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.010736 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.017636 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.023039 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | -0.005797 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.008039 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.006907 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.008560 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | -0.005344 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.006803 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.012382 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.017626 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005253 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005461 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.006995 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005230 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009194 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.008337 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.005509 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.006503 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.005726 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004933 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.005048 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.007427 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.010736 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.017636 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.023039 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | -0.005797 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.008039 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.006907 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.008560 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | -0.005344 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.006803 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.012382 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.017626 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005253 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005461 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.006995 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005230 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009194 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.008337 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.005509 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.006503 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.005726 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004933 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.005048 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.019395 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.009341 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.011433 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.007565 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.011063 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.005539 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.006707 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005120 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006532 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006024 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013171 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007146 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.006555 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007084 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.014756 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008871 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.007245 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005561 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.019395 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.009341 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.011433 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.007565 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.011063 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.005539 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.006707 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005120 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006532 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006024 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013171 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007146 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.006555 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007084 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.014756 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008871 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.007245 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.004929 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= 0.254197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248083 6.750681 2 0.254187 6.916771 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.287651621969800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3826 % Double Excitation Contribution (+/-): 2.8092 % / 2.8082 % ||T1||/||T2|| : 4.0990 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 | | 0.646944 | | 2 2 | 2 1 | 277 | | -0.196677 | | 3 3 | 1 1 | 307 | | 0.646944 | | 3 3 | 2 1 | 308 | | -0.196677 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050643 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.049632 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.050643 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.049632 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.090720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194301 Printed all double excitations greater than 0.047402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0771 % Double Excitation Contribution (+/-): 1.6953 % / 4.2276 % ||T1||/||T2|| : 3.9854 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 | | 0.649832 | | 2 2 | 2 1 | 277 | | -0.199193 | | 3 3 | 1 1 | 307 | | -0.649832 | | 3 3 | 2 1 | 308 | | 0.199193 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050267 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051251 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.050267 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.051251 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.099150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048674 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248165 6.752906 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.293673528489663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4015 % Double Excitation Contribution (+/-): 2.7968 % / 2.8017 % ||T1||/||T2|| : 4.1063 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 | | 0.647021 | | 2 2 | 2 1 | 277 | | -0.196643 | | 3 3 | 1 1 | 307 | | 0.647021 | | 3 3 | 2 1 | 308 | | -0.196643 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.050571 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.049561 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.050571 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.049561 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.090386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194321 Printed all double excitations greater than 0.047322 ******************************************************************************* -------------------------- 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= 0.390561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2064107031 5.6167209476 2 0.3523363333 9.5875593374 3 0.3696900303 10.0597774536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.335427572856858 @@ 2 2 -124.189501942642210 @@ 2 3 -124.172148245654526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2916 % Double Excitation Contribution : 8.7084 % ||T1||/||T2|| : 3.2378 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 | | 0.886581 | | 2 1 | 2 5 | 126 | | -0.264166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070580 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093741 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064045 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.071884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.191093 Printed all double excitations greater than 0.059020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5344 % Double Excitation Contribution : 21.4656 % ||T1||/||T2|| : 1.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.259988 | | 1 2 | 2 1 | 157 | | -0.569867 | | 1 2 | 3 1 | 158 | | 0.362364 | | 2 1 | 1 4 | 94 | | -0.466469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.194862 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.106777 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117299 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.106433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.177239 Printed all double excitations greater than 0.092662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2286 % Double Excitation Contribution : 22.7714 % ||T1||/||T2|| : 1.8416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.189975 | | 1 2 | 2 1 | 157 | | -0.426074 | | 1 2 | 3 1 | 158 | | 0.269834 | | 2 1 | 1 4 | 94 | | 0.616265 | | 2 1 | 1 5 | 125 | | 0.216459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.152660 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.148107 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.144438 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.142520 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.098172 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.102726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.175760 Printed all double excitations greater than 0.095439 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= 0.369690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206498 5.619106 2 0.352611 9.595022 3 0.370034 10.069141 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= 0.370034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206497 5.619068 2 0.352606 9.594901 3 0.370029 10.068992 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.171809614190366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3309 % Double Excitation Contribution : 8.6691 % ||T1||/||T2|| : 3.2458 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 | | 0.886789 | | 2 1 | 2 5 | 126 | | -0.264270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070392 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093527 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.063516 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.071404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.191134 Printed all double excitations greater than 0.058887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8551 % Double Excitation Contribution : 21.1449 % ||T1||/||T2|| : 1.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.261680 | | 1 2 | 2 1 | 157 | | -0.574539 | | 1 2 | 3 1 | 158 | | 0.364903 | | 2 1 | 1 4 | 94 | | -0.461698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.191275 | | 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.092319 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.107079 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115988 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.105272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9088 Printed all single excitations greater than 0.177601 Printed all double excitations greater than 0.091967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3990 % Double Excitation Contribution : 22.6010 % ||T1||/||T2|| : 1.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.188111 | | 1 2 | 2 1 | 157 | | -0.422262 | | 1 2 | 3 1 | 158 | | 0.267214 | | 2 1 | 1 4 | 94 | | 0.621338 | | 2 1 | 2 4 | 95 | | -0.176199 | | 2 1 | 1 5 | 125 | | 0.217402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.152343 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.146591 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.145384 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.143555 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.096145 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.101897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.175953 Printed all double excitations greater than 0.095081 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= 0.352606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206569 5.621015 2 0.352826 9.600888 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= 0.352826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206568 5.620991 2 0.352823 9.600814 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.189014842753863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3624 % Double Excitation Contribution : 8.6376 % ||T1||/||T2|| : 3.2523 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 | | 0.886957 | | 2 1 | 2 5 | 126 | | -0.264359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070242 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093364 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.063101 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.071026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191167 Printed all double excitations greater than 0.058780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1028 % Double Excitation Contribution : 20.8972 % ||T1||/||T2|| : 1.9456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.262792 | | 1 2 | 2 1 | 157 | | -0.578359 | | 1 2 | 3 1 | 158 | | 0.366805 | | 2 1 | 1 4 | 94 | | -0.457839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.188416 | | 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.092434 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.107344 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115035 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.104366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9096 Printed all single excitations greater than 0.177879 Printed all double excitations greater than 0.091427 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207127 5.636204 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207125 5.636155 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.334713393727128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5962 % Double Excitation Contribution : 8.4038 % ||T1||/||T2|| : 3.3014 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 | | 0.888162 | | 2 1 | 2 5 | 126 | | -0.265146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.069096 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.092105 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059966 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.068123 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.058343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057979 ******************************************************************************* -------------------------- 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= 0.352308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1193305868 3.2471504453 2 0.3194164242 8.6917630416 3 0.3451272193 9.3913893647 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.422507689179824 @@ 2 2 -124.222421851784503 @@ 2 3 -124.196711056710626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.1654 % / 0.7935 % ||T1||/||T2|| : 10.1630 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 | | 0.912376 | | 2 1 | 2 5 | 126 | | -0.361261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.020051 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022161 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1377 % Double Excitation Contribution (+/-): 1.6056 % / 6.2566 % ||T1||/||T2|| : 3.4233 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 | | 0.864756 | | 2 1 | 2 4 | 95 | | -0.306463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057977 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.073373 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.080505 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.099453 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.063470 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.068022 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.070949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191977 Printed all double excitations greater than 0.056080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8204 % Double Excitation Contribution (+/-): 0.9409 % / 4.2387 % ||T1||/||T2|| : 4.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.335073 | | 1 2 | 2 1 | 157 | | 0.729665 | | 1 2 | 3 1 | 158 | | -0.485405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 14 5 5 | 136 234 | (-) 52794 | 0.046700 | | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.060594 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.053282 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.048749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045518 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= 0.345127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119339 3.247376 2 0.319538 8.695069 3 0.345176 9.392729 Converged root to diff. -0.000049 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.196661831524025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0424 % Double Excitation Contribution (+/-): 0.1651 % / 0.7925 % ||T1||/||T2|| : 10.1699 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 | | 0.912368 | | 2 1 | 2 5 | 126 | | -0.361290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.020016 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022167 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1909 % Double Excitation Contribution (+/-): 1.5910 % / 6.2181 % ||T1||/||T2|| : 3.4359 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 | | 0.864801 | | 2 1 | 2 4 | 95 | | -0.306482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057857 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.073277 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.079854 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098733 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.063394 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.067960 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.070460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.192032 Printed all double excitations greater than 0.055889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8424 % Double Excitation Contribution (+/-): 0.9358 % / 4.2218 % ||T1||/||T2|| : 4.2882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.334878 | | 1 2 | 2 1 | 157 | | 0.729700 | | 1 2 | 3 1 | 158 | | -0.485215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 14 5 5 | 136 234 | (-) 52794 | 0.046617 | | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.060500 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.053144 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.048594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045421 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= 0.319538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119372 3.248282 2 0.319931 8.705752 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= 0.319931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119372 3.248286 2 0.319932 8.705791 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.221906324383681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0480 % Double Excitation Contribution (+/-): 0.1638 % / 0.7882 % ||T1||/||T2|| : 10.2003 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 | | 0.912344 | | 2 1 | 2 5 | 126 | | -0.361399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.019856 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022141 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3884 % Double Excitation Contribution (+/-): 1.5308 % / 6.0808 % ||T1||/||T2|| : 3.4839 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 | | 0.865148 | | 2 1 | 2 4 | 95 | | -0.306617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057525 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072957 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.077063 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.095902 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.063447 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.068034 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.068213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055178 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119603 3.254560 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119603 3.254562 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 -124.422235334719815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.1552 % / 0.7596 % ||T1||/||T2|| : 10.4077 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 | | 0.912197 | | 2 1 | 2 5 | 126 | | -0.362074 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022011 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019129 ******************************************************************************* -------------------------- 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= 0.390561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2064107031 5.6167209476 2 0.3523363333 9.5875593374 3 0.3696900303 10.0597774536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.335427572856872 @@ 3 2 -124.189501942642195 @@ 3 3 -124.172148245654540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2916 % Double Excitation Contribution : 8.7084 % ||T1||/||T2|| : 3.2378 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 | | 0.886581 | | 3 1 | 2 5 | 126 | | -0.264166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070580 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093741 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071884 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.191093 Printed all double excitations greater than 0.059020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5344 % Double Excitation Contribution : 21.4656 % ||T1||/||T2|| : 1.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.259988 | | 1 3 | 2 1 | 173 | | -0.569867 | | 1 3 | 3 1 | 174 | | 0.362364 | | 3 1 | 1 4 | 94 | | -0.466469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.194862 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.106777 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117299 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.106433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.177239 Printed all double excitations greater than 0.092662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2286 % Double Excitation Contribution : 22.7714 % ||T1||/||T2|| : 1.8416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.189975 | | 1 3 | 2 1 | 173 | | -0.426074 | | 1 3 | 3 1 | 174 | | 0.269834 | | 3 1 | 1 4 | 94 | | 0.616265 | | 3 1 | 1 5 | 125 | | 0.216459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.148107 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.152660 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.144438 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.142520 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.102726 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.098172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.175760 Printed all double excitations greater than 0.095439 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= 0.369690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206498 5.619106 2 0.352611 9.595022 3 0.370034 10.069141 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= 0.370034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206497 5.619068 2 0.352606 9.594901 3 0.370029 10.068992 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.171809614190366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3309 % Double Excitation Contribution : 8.6691 % ||T1||/||T2|| : 3.2458 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 | | 0.886789 | | 3 1 | 2 5 | 126 | | -0.264270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070392 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093527 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071404 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.191134 Printed all double excitations greater than 0.058887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8551 % Double Excitation Contribution : 21.1449 % ||T1||/||T2|| : 1.9311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.261680 | | 1 3 | 2 1 | 173 | | -0.574539 | | 1 3 | 3 1 | 174 | | 0.364903 | | 3 1 | 1 4 | 94 | | -0.461698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.191275 | | 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.092319 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.107079 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115988 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.105272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9088 Printed all single excitations greater than 0.177601 Printed all double excitations greater than 0.091967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3990 % Double Excitation Contribution : 22.6010 % ||T1||/||T2|| : 1.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.188111 | | 1 3 | 2 1 | 173 | | -0.422262 | | 1 3 | 3 1 | 174 | | 0.267214 | | 3 1 | 1 4 | 94 | | 0.621338 | | 3 1 | 2 4 | 95 | | -0.176199 | | 3 1 | 1 5 | 125 | | 0.217402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.146591 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.152343 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.145384 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.143555 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.101897 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.096145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.175953 Printed all double excitations greater than 0.095081 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= 0.352606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206569 5.621015 2 0.352826 9.600888 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= 0.352826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206568 5.620991 2 0.352823 9.600814 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.189014842753849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3624 % Double Excitation Contribution : 8.6376 % ||T1||/||T2|| : 3.2523 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 | | 0.886957 | | 3 1 | 2 5 | 126 | | -0.264359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070242 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.093364 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071026 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.063101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191167 Printed all double excitations greater than 0.058780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1028 % Double Excitation Contribution : 20.8972 % ||T1||/||T2|| : 1.9456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.262792 | | 1 3 | 2 1 | 173 | | -0.578359 | | 1 3 | 3 1 | 174 | | 0.366805 | | 3 1 | 1 4 | 94 | | -0.457839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.188416 | | 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.092434 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.107344 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115035 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.104366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9096 Printed all single excitations greater than 0.177879 Printed all double excitations greater than 0.091427 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207127 5.636204 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207125 5.636155 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.334713393727142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5962 % Double Excitation Contribution : 8.4038 % ||T1||/||T2|| : 3.3014 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 | | 0.888162 | | 3 1 | 2 5 | 126 | | -0.265146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.069096 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.092105 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068123 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059966 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.058343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057979 ******************************************************************************* -------------------------- 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= 0.352308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1193305868 3.2471504453 2 0.3194164242 8.6917630416 3 0.3451272193 9.3913893647 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.422507689179824 @@ 3 2 -124.222421851784503 @@ 3 3 -124.196711056710612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.1654 % / 0.7935 % ||T1||/||T2|| : 10.1630 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 | | 0.912376 | | 3 1 | 2 5 | 126 | | -0.361261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.020051 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022161 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1377 % Double Excitation Contribution (+/-): 1.6056 % / 6.2566 % ||T1||/||T2|| : 3.4233 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 | | 0.864756 | | 3 1 | 2 4 | 95 | | -0.306463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057977 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.073373 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.099453 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.063470 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.068022 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.080505 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.070949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191977 Printed all double excitations greater than 0.056080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8204 % Double Excitation Contribution (+/-): 0.9409 % / 4.2387 % ||T1||/||T2|| : 4.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.335073 | | 1 3 | 2 1 | 173 | | 0.729665 | | 1 3 | 3 1 | 174 | | -0.485405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 38 4 5 | 104 258 | (-) 58186 | 0.046700 | | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.060594 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.048749 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.053282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045518 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= 0.345127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119339 3.247376 2 0.319538 8.695069 3 0.345176 9.392729 Converged root to diff. -0.000049 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.196661831524025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0424 % Double Excitation Contribution (+/-): 0.1651 % / 0.7925 % ||T1||/||T2|| : 10.1699 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 | | 0.912368 | | 3 1 | 2 5 | 126 | | -0.361290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.020016 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022167 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1909 % Double Excitation Contribution (+/-): 1.5910 % / 6.2181 % ||T1||/||T2|| : 3.4359 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 | | 0.864801 | | 3 1 | 2 4 | 95 | | -0.306482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057857 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.073277 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098733 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.063394 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.067960 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.079854 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.070460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.192032 Printed all double excitations greater than 0.055889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8424 % Double Excitation Contribution (+/-): 0.9358 % / 4.2218 % ||T1||/||T2|| : 4.2882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.334878 | | 1 3 | 2 1 | 173 | | 0.729700 | | 1 3 | 3 1 | 174 | | -0.485215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 38 4 5 | 104 258 | (-) 58186 | 0.046617 | | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.060500 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.048594 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.053144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045421 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= 0.319538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119372 3.248282 2 0.319931 8.705752 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= 0.319931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119372 3.248286 2 0.319932 8.705791 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.221906324383696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0480 % Double Excitation Contribution (+/-): 0.1638 % / 0.7882 % ||T1||/||T2|| : 10.2003 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 | | 0.912344 | | 3 1 | 2 5 | 126 | | -0.361399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.019856 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022141 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3884 % Double Excitation Contribution (+/-): 1.5308 % / 6.0808 % ||T1||/||T2|| : 3.4839 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 | | 0.865148 | | 3 1 | 2 4 | 95 | | -0.306617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.057525 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072957 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.095902 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.063447 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.068034 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.077063 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.068213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055178 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119603 3.254560 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119603 3.254562 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 -124.422235334719815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.1552 % / 0.7596 % ||T1||/||T2|| : 10.4077 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 | | 0.912197 | | 3 1 | 2 5 | 126 | | -0.362074 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022011 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019129 ******************************************************************************* -------------------------- 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= 0.416646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530873304 6.8868565862 2 0.2560283452 6.9668856712 3 0.3666615019 9.9773670029 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.288750945574961 @@ 4 2 -124.285809930727027 @@ 4 3 -124.175176774084179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6118 % Double Excitation Contribution : 18.3882 % ||T1||/||T2|| : 2.1067 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 | | 0.605262 | | 2 3 | 2 1 | 113 | | -0.190125 | | 3 2 | 1 1 | 81 | | 0.605262 | | 3 2 | 2 1 | 82 | | -0.190125 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.091693 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.098585 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.108950 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.108950 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.113433 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.113433 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.091693 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.098585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.180678 Printed all double excitations greater than 0.085763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9341 % Double Excitation Contribution : 17.0659 % ||T1||/||T2|| : 2.2045 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 | | -0.610467 | | 2 3 | 2 1 | 113 | | 0.190732 | | 3 2 | 1 1 | 81 | | 0.610467 | | 3 2 | 2 1 | 82 | | -0.190732 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.092789 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.099364 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.108308 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.108308 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.108308 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.108308 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.092789 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.099364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.182136 Printed all double excitations greater than 0.082622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7888 % Double Excitation Contribution : 92.2112 % ||T1||/||T2|| : 0.2906 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 | | 0.069104 | | 3 2 | 1 1 | 81 | | 0.069104 | | 4 1 | 1 5 | 65 | | -0.239285 | | 4 1 | 2 5 | 66 | | -0.091169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.835348 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.294144 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.294144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.055817 Printed all double excitations greater than 0.192053 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= 0.366662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253992 6.911471 2 0.256884 6.990157 3 0.368001 10.013826 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= 0.368001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253966 6.910758 2 0.256858 6.989466 3 0.367966 10.012872 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.173871981903005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0430 % Double Excitation Contribution : 17.9570 % ||T1||/||T2|| : 2.1375 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 | | 0.607001 | | 2 3 | 2 1 | 113 | | -0.190159 | | 3 2 | 1 1 | 81 | | 0.607001 | | 3 2 | 2 1 | 82 | | -0.190159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.090390 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.097544 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.106580 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.106580 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.111187 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.111187 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.090390 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.097544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.181155 Printed all double excitations greater than 0.084751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3668 % Double Excitation Contribution : 16.6332 % ||T1||/||T2|| : 2.2388 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 | | -0.612206 | | 2 3 | 2 1 | 113 | | 0.190727 | | 3 2 | 1 1 | 81 | | 0.612206 | | 3 2 | 2 1 | 82 | | -0.190727 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.091515 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.098345 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.105810 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.105810 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.105810 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105810 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.091515 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.098345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.182611 Printed all double excitations greater than 0.081568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9074 % Double Excitation Contribution : 92.0926 % ||T1||/||T2|| : 0.2930 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 | | 0.069589 | | 3 2 | 1 1 | 81 | | 0.069589 | | 4 1 | 1 5 | 65 | | -0.241335 | | 4 1 | 2 5 | 66 | | -0.091603 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.834645 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.294307 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.294307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.056240 Printed all double excitations greater than 0.191930 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= 0.256858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255753 6.959391 2 0.258549 7.035471 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= 0.258549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255725 6.958634 2 0.258521 7.034711 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.283317401501478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8859 % Double Excitation Contribution : 17.1141 % ||T1||/||T2|| : 2.2007 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 | | 0.610398 | | 2 3 | 2 1 | 113 | | -0.190195 | | 3 2 | 1 1 | 81 | | 0.610398 | | 3 2 | 2 1 | 82 | | -0.190195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.087746 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.095427 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.101916 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.101916 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.106749 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.106749 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.087746 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.095427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.182083 Printed all double excitations greater than 0.082738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2112 % Double Excitation Contribution : 15.7888 % ||T1||/||T2|| : 2.3095 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 | | -0.615575 | | 2 3 | 2 1 | 113 | | 0.190749 | | 3 2 | 1 1 | 81 | | 0.615575 | | 3 2 | 2 1 | 82 | | -0.190749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.088926 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.096258 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.100906 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.100906 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.100906 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.100906 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.088926 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.096258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.183533 Printed all double excitations greater than 0.079470 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255769 6.959828 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.286069303735943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9045 % Double Excitation Contribution : 17.0955 % ||T1||/||T2|| : 2.2022 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 | | 0.610467 | | 2 3 | 2 1 | 113 | | -0.190217 | | 3 2 | 1 1 | 81 | | 0.610467 | | 3 2 | 2 1 | 82 | | -0.190217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.087713 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.095385 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.101813 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.101813 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.106646 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.106646 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.087713 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.095385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.182104 Printed all double excitations greater than 0.082693 ******************************************************************************* -------------------------- 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= 0.398636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2522780814 6.8648358003 2 0.2542468643 6.9184091094 3 0.3305915856 8.9958546519 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.289560194588802 @@ 4 2 -124.287591411645295 @@ 4 3 -124.211246690392358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6094 % Double Excitation Contribution (+/-): 1.8138 % / 4.5768 % ||T1||/||T2|| : 3.8273 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 | | 0.647858 | | 2 3 | 2 1 | 113 | | -0.199965 | | 3 2 | 1 1 | 81 | | 0.647858 | | 3 2 | 2 1 | 82 | | -0.199965 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.051970 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.052869 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.051285 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.051285 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.055697 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055697 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.051970 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.052869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.193504 Printed all double excitations greater than 0.050559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8165 % Double Excitation Contribution (+/-): 1.8868 % / 5.2967 % ||T1||/||T2|| : 3.5946 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 | | -0.645870 | | 2 3 | 2 1 | 113 | | 0.200915 | | 3 2 | 1 1 | 81 | | 0.645870 | | 3 2 | 2 1 | 82 | | -0.200915 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.058442 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.059259 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192683 Printed all double excitations greater than 0.053604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1400 % Double Excitation Contribution (+/-): 7.9399 % / 84.9201 % ||T1||/||T2|| : 0.2773 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 | | -0.179679 | | 3 2 | 1 1 | 81 | | 0.179679 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.235158 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.778280 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.296292 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.296292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.053442 Printed all double excitations greater than 0.192728 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= 0.330592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253242 6.891070 2 0.255344 6.948276 3 0.333017 9.061866 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= 0.333017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253203 6.890010 2 0.255301 6.947094 3 0.332934 9.059603 Converged root to diff. 0.000083 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.208903966218571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8401 % Double Excitation Contribution (+/-): 1.7548 % / 4.4051 % ||T1||/||T2|| : 3.9031 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 | | 0.648844 | | 2 3 | 2 1 | 113 | | -0.199544 | | 3 2 | 1 1 | 81 | | 0.648844 | | 3 2 | 2 1 | 82 | | -0.199544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.051125 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.052104 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.053838 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.053838 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.051125 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.052104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193742 Printed all double excitations greater than 0.049638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0715 % Double Excitation Contribution (+/-): 1.8233 % / 5.1052 % ||T1||/||T2|| : 3.6651 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 | | -0.646950 | | 2 3 | 2 1 | 113 | | 0.200538 | | 3 2 | 1 1 | 81 | | 0.646950 | | 3 2 | 2 1 | 82 | | -0.200538 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.057094 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.057540 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1599 % Double Excitation Contribution (+/-): 7.7564 % / 85.0838 % ||T1||/||T2|| : 0.2777 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 | | -0.180036 | | 3 2 | 1 1 | 81 | | 0.180036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.232218 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.779708 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.297129 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.297129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.053516 Printed all double excitations greater than 0.192707 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= 0.255301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254205 6.917274 2 0.256440 6.978076 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= 0.256440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254217 6.917605 2 0.256419 6.977512 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.285419435854138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0773 % Double Excitation Contribution (+/-): 1.6944 % / 4.2283 % ||T1||/||T2|| : 3.9855 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 | | 0.649839 | | 2 3 | 2 1 | 113 | | -0.199167 | | 3 2 | 1 1 | 81 | | 0.649839 | | 3 2 | 2 1 | 82 | | -0.199167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.050250 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.051257 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051919 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051919 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.050250 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.051257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3300 % Double Excitation Contribution (+/-): 1.7594 % / 4.9106 % ||T1||/||T2|| : 3.7406 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 | | -0.648051 | | 2 3 | 2 1 | 113 | | 0.200136 | | 3 2 | 1 1 | 81 | | 0.648051 | | 3 2 | 2 1 | 82 | | -0.200136 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.055768 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.055765 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051653 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254194 6.916959 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.287644719056360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0773 % Double Excitation Contribution (+/-): 1.6944 % / 4.2283 % ||T1||/||T2|| : 3.9855 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 | | 0.649839 | | 2 3 | 2 1 | 113 | | -0.199167 | | 3 2 | 1 1 | 81 | | 0.649839 | | 3 2 | 2 1 | 82 | | -0.199167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.050250 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.051257 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051919 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051919 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.050250 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.051257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048673 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0797962447 Total MP2 energy: -124.5123135985 Total CC2 energy: -124.5234357294 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2426676 | 6.60332 | 53259.383 | 90.66 | | ^1A1 | 2 | 0.2459355 | 6.69224 | 53976.599 | 88.47 | | ^1A1 | 3 | 0.3412487 | 9.28585 | 74895.427 | 95.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2351041 | 6.39751 | 51599.389 | 96.52 | | ^3A1 | 2 | 0.2406888 | 6.54948 | 52825.083 | 96.28 | | ^3A1 | 3 | 0.2547709 | 6.93267 | 55915.758 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2044415 | 5.56314 | 44869.728 | 94.89 | | ^1B1 | 2 | 0.3571732 | 9.71918 | 78390.455 | 91.54 | | ^1B1 | 3 | 0.3822431 | 10.40136 | 83892.666 | 92.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1102189 | 2.99921 | 24190.246 | 99.47 | | ^3B1 | 2 | 0.3251162 | 8.84686 | 71354.762 | 97.14 | | ^3B1 | 3 | 0.3451492 | 9.39199 | 75751.486 | 97.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2044415 | 5.56314 | 44869.728 | 94.89 | | ^1B2 | 2 | 0.3571732 | 9.71918 | 78390.455 | 91.54 | | ^1B2 | 3 | 0.3822431 | 10.40136 | 83892.666 | 92.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1102189 | 2.99921 | 24190.246 | 99.47 | | ^3B2 | 2 | 0.3251162 | 8.84686 | 71354.762 | 97.14 | | ^3B2 | 3 | 0.3451492 | 9.39199 | 75751.486 | 97.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2426675 | 6.60332 | 53259.351 | 88.91 | | ^1A2 | 2 | 0.2443508 | 6.64912 | 53628.808 | 89.56 | | ^1A2 | 3 | 0.4785915 | 13.02314 | 105038.684 | 89.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2406890 | 6.54948 | 52825.122 | 96.28 | | ^3A2 | 2 | 0.2440534 | 6.64103 | 53563.522 | 96.03 | | ^3A2 | 3 | 0.4792202 | 13.04024 | 105176.675 | 95.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2807681232 2 ^1A1 -124.2775002442 3 ^1A1 -124.1821870511 1 ^3A1 -124.2883316123 2 ^3A1 -124.2827469395 3 ^3A1 -124.2686647878 1 ^1B1 -124.3189942060 2 ^1B1 -124.1662625304 3 ^1B1 -124.1411926163 1 ^3B1 -124.4132168589 2 ^3B1 -124.1983195088 3 ^3B1 -124.1782865611 1 ^1B2 -124.3189942060 2 ^1B2 -124.1662625304 3 ^1B2 -124.1411926163 1 ^3B2 -124.4132168589 2 ^3B2 -124.1983195088 3 ^3B2 -124.1782865611 1 ^1A2 -124.2807682674 2 ^1A2 -124.2790848990 3 ^1A2 -124.0448442650 1 ^3A2 -124.2827467605 2 ^3A2 -124.2793823614 3 ^3A2 -124.0442155315 Total SCF energy: -124.0797962447 Total RSTAR energy: -124.5234357294 Total CCSD energy: -124.5222872751 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2765633 | 7.52567 | 60698.624 | 92.02 | | ^1A1 | 2 | 0.2951163 | 8.03052 | 64770.534 | 92.71 | | ^1A1 | 3 | 0.3550929 | 9.66257 | 77933.882 | 91.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2583524 | 7.03013 | 56701.790 | 98.95 | | ^3A1 | 2 | 0.2637149 | 7.17605 | 57878.721 | 97.60 | | ^3A1 | 3 | 0.2721528 | 7.40565 | 59730.627 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2099413 | 5.71279 | 46076.798 | 93.68 | | ^1B1 | 2 | 0.3657347 | 9.95215 | 80269.496 | 91.29 | | ^1B1 | 3 | 0.3905606 | 10.62769 | 85718.141 | 88.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1176183 | 3.20056 | 25814.236 | 99.36 | | ^3B1 | 2 | 0.3351093 | 9.11879 | 73547.989 | 97.21 | | ^3B1 | 3 | 0.3523078 | 9.58678 | 77322.614 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2099413 | 5.71279 | 46076.798 | 93.68 | | ^1B2 | 2 | 0.3657347 | 9.95215 | 80269.496 | 91.29 | | ^1B2 | 3 | 0.3905606 | 10.62769 | 85718.141 | 88.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1176183 | 3.20056 | 25814.236 | 99.36 | | ^3B2 | 2 | 0.3351093 | 9.11879 | 73547.989 | 97.21 | | ^3B2 | 3 | 0.3523078 | 9.58678 | 77322.614 | 97.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2765642 | 7.52570 | 60698.829 | 91.17 | | ^1A2 | 2 | 0.2789006 | 7.58927 | 61211.602 | 92.49 | | ^1A2 | 3 | 0.4166460 | 11.33751 | 91443.222 | 13.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2721520 | 7.40563 | 59730.453 | 97.32 | | ^3A2 | 2 | 0.2762291 | 7.51658 | 60625.286 | 96.86 | | ^3A2 | 3 | 0.3986357 | 10.84743 | 87490.414 | 6.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2457239933 2 ^1A1 -124.2271710039 3 ^1A1 -124.1671943765 1 ^3A1 -124.2639349085 2 ^3A1 -124.2585724137 3 ^3A1 -124.2501345101 1 ^1B1 -124.3123459363 2 ^1B1 -124.1565525358 3 ^1B1 -124.1317266855 1 ^3B1 -124.4046689591 2 ^3B1 -124.1871779773 3 ^3B1 -124.1699795199 1 ^1B2 -124.3123459363 2 ^1B2 -124.1565525358 3 ^1B2 -124.1317266855 1 ^3B2 -124.4046689591 2 ^3B2 -124.1871779773 3 ^3B2 -124.1699795199 1 ^1A2 -124.2457230574 2 ^1A2 -124.2433866914 3 ^1A2 -124.1056412951 1 ^3A2 -124.2501353059 2 ^3A2 -124.2460581459 3 ^3A2 -124.1236516146 Total SCF energy: -124.0797962447 Total RSTAR energy: -124.5222872751 Total CC3 energy: -124.5418382760 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2557669 | 6.95977 | 56134.355 | 85.07 | | ^1A1 | 2 | 0.2659252 | 7.23619 | 58363.837 | 82.80 | | ^1A1 | 3 | 0.3446287 | 9.37783 | 75637.266 | 88.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2481647 | 6.75291 | 54465.866 | 94.40 | | ^3A1 | 2 | 0.2541867 | 6.91677 | 55787.522 | 94.08 | | ^3A1 | 3 | 0.2552418 | 6.94548 | 56019.108 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2071249 | 5.63615 | 45458.657 | 91.60 | | ^1B1 | 2 | 0.3528234 | 9.60081 | 77435.792 | 79.10 | | ^1B1 | 3 | 0.3700287 | 10.06899 | 81211.903 | 77.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1196029 | 3.25456 | 26249.811 | 99.09 | | ^3B1 | 2 | 0.3199320 | 8.70579 | 70216.946 | 92.39 | | ^3B1 | 3 | 0.3451764 | 9.39273 | 75757.472 | 94.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2071249 | 5.63615 | 45458.657 | 91.60 | | ^1B2 | 2 | 0.3528234 | 9.60081 | 77435.792 | 79.10 | | ^1B2 | 3 | 0.3700287 | 10.06899 | 81211.903 | 77.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1196029 | 3.25456 | 26249.811 | 99.09 | | ^3B2 | 2 | 0.3199320 | 8.70579 | 70216.946 | 92.39 | | ^3B2 | 3 | 0.3451764 | 9.39273 | 75757.472 | 94.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2557690 | 6.95983 | 56134.800 | 82.90 | | ^1A2 | 2 | 0.2585209 | 7.03471 | 56738.773 | 84.21 | | ^1A2 | 3 | 0.3679663 | 10.01287 | 80759.266 | 7.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2541936 | 6.91696 | 55789.037 | 94.08 | | ^3A2 | 2 | 0.2564188 | 6.97751 | 56277.430 | 93.33 | | ^3A2 | 3 | 0.3329343 | 9.05960 | 73070.634 | 7.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2860713311 2 ^1A1 -124.2759130660 3 ^1A1 -124.1972095326 1 ^3A1 -124.2936735285 2 ^3A1 -124.2876516220 3 ^3A1 -124.2865964357 1 ^1B1 -124.3347133937 2 ^1B1 -124.1890148428 3 ^1B1 -124.1718096142 1 ^3B1 -124.4222353347 2 ^3B1 -124.2219063244 3 ^3B1 -124.1966618315 1 ^1B2 -124.3347133937 2 ^1B2 -124.1890148428 3 ^1B2 -124.1718096142 1 ^3B2 -124.4222353347 2 ^3B2 -124.2219063244 3 ^3B2 -124.1966618315 1 ^1A2 -124.2860693037 2 ^1A2 -124.2833174015 3 ^1A2 -124.1738719819 1 ^3A2 -124.2876447191 2 ^3A2 -124.2854194359 3 ^3A2 -124.2089039662 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 131034.590 33037.464 Date and time (Linux) : Wed Jan 22 19:07:07 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 36 hours 24 minutes 2 seconds Total wall time used in DALTON: 9 hours 10 minutes 40 seconds Date and time (Linux) : Wed Jan 22 19:07:07 2020 Host name : nazare070.cluster