************************************************************************ *************** 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) : Thu Jan 23 07:30:35 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.40454534 Isotope 1 3 : 0.00000000 0.00000000 -1.09545466 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0954546611 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.228329 0.000000 1.000000 0.000000 IC 3.228329 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 156545.06 MHz ( 5.221781 cm-1) @ Nuclear repulsion energy : 18.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.35454407 0.90116107 3.00594978 Time used in DERHAM is 0.11 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 3.87 seconds Total CPU time used in HERMIT: 4.15 seconds Total wall time used in HERMIT: 1.05 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 -26.385978 -2.930256 -1.359953 -0.528216 -0.179379 -0.105418 Huckel EWMO eigenvalues for symmetry : 2 -0.745388 -0.114612 Huckel EWMO eigenvalues for symmetry : 3 -0.745388 -0.114612 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:30:36 2020 Host name : nazare013.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 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.11 seconds WALL time used in FORMSUP is 0.53 seconds @ 1 -105.562264527 3.62D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.933143 @ MULPOP Li 0.85; F -0.85; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.967477363 7.86D-01 -4.05D-01 4 1 1 0 Virial theorem: -V/T = 1.964785 @ MULPOP Li 0.38; F -0.38; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -106.022694211 3.35D-01 -5.52D-02 4 1 1 0 Virial theorem: -V/T = 1.958932 @ MULPOP Li 0.29; F -0.29; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.037256962 1.69D-01 -1.46D-02 4 1 1 0 Virial theorem: -V/T = 1.965317 @ MULPOP Li 0.21; F -0.21; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.042354080 6.71D-02 -5.10D-03 4 1 1 0 Virial theorem: -V/T = 1.964625 @ MULPOP Li 0.19; F -0.19; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.044007117 1.87D-02 -1.65D-03 4 1 1 0 Virial theorem: -V/T = 1.965076 @ MULPOP Li 0.16; F -0.16; ----------------------------------------------------------------------------- @ 7 -106.044099882 4.02D-03 -9.28D-05 4 1 1 0 Virial theorem: -V/T = 1.965019 @ MULPOP Li 0.16; F -0.16; ----------------------------------------------------------------------------- @ 8 -106.044103855 1.34D-03 -3.97D-06 4 1 1 0 Virial theorem: -V/T = 1.965055 @ MULPOP Li 0.16; F -0.16; ----------------------------------------------------------------------------- @ 9 -106.044104148 1.81D-04 -2.94D-07 4 1 1 0 Virial theorem: -V/T = 1.965045 @ MULPOP Li 0.16; F -0.16; ----------------------------------------------------------------------------- @ 10 -106.044104156 2.53D-05 -7.66D-09 4 1 1 0 Virial theorem: -V/T = 1.965046 @ MULPOP Li 0.16; F -0.16; ----------------------------------------------------------------------------- @ 11 -106.044104156 3.92D-06 -1.52D-10 4 1 1 0 Virial theorem: -V/T = 1.965045 @ MULPOP Li 0.16; F -0.16; ----------------------------------------------------------------------------- @ 12 -106.044104156 9.42D-07 -2.69D-12 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.044104155843 9.42D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.19017561 -2.71252271 -1.33809075 -0.38871465 0.01591407 0.04143676 0.07956373 0.13797958 0.17610785 0.18638620 0.21776836 0.34813886 0.43854110 0.45630814 0.48157743 0.50125872 0.56584055 0.73831561 0.89126072 0.99136507 1.00919711 1.11024311 1.20553962 1.27362374 2 B1 -0.68174065 0.03641826 0.13250007 0.18748629 0.35294789 0.46403565 0.50391678 0.53865022 0.73936232 0.99525621 1.18964168 1.27052359 1.32784082 1.37741589 1.39440181 1.74419733 2.13718786 2.68731872 3.59457397 4.07450421 4.80632494 3 B2 -0.68174065 0.03641826 0.13250007 0.18748629 0.35294789 0.46403565 0.50391678 0.53865022 0.73936232 0.99525621 1.18964168 1.27052359 1.32784082 1.37741589 1.39440181 1.74419733 2.13718786 2.68731872 3.59457397 4.07450421 4.80632494 4 A2 0.17610785 0.48157743 0.50125872 1.00919711 1.20553962 1.27362374 1.33552507 1.98054290 2.59584007 4.89157867 6.09224899 11.85923287 11.97511408 15.20496703 15.53266260 31.93820384 E(LUMO) : 0.01591407 au (symmetry 1) - E(HOMO) : -0.38871465 au (symmetry 1) ------------------------------------------ gap : 0.40462872 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.578 0.900 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.044104155843 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -124.044104155843 @ Final gradient norm: 0.000000942161 Date and time (Linux) : Thu Jan 23 07:30:37 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0011 -1.0003 0.1806 0.0536 -0.0181 0.0167 0.0225 2 Li :s -0.0016 -0.1977 -0.3454 0.6394 -0.1393 0.0331 -0.1534 3 Li :s -0.0030 -0.2079 -0.1075 -0.1919 -16.8818 11.0111 40.2988 4 Li :s -0.0041 -0.1830 -0.0991 0.4189 29.2694 -27.1475 -67.6851 5 Li :s 0.0001 0.0059 0.0033 -0.0223 -3.8699 2.8658 6.1629 6 Li :pz -0.0002 -0.1091 -0.1058 0.3511 -0.0148 0.0013 -0.0044 7 Li :pz -0.0027 0.2631 0.1431 -0.1203 -0.2742 -3.1437 1.1822 8 Li :pz -0.0001 0.0071 0.0033 -0.0369 -0.1820 -1.1692 1.1236 9 Li :pz 0.0000 -0.0014 -0.0007 0.0046 0.5088 1.4221 -0.6687 10 Li :dxx 0.0003 0.0115 0.0112 -0.0303 0.0303 0.0522 -0.0609 11 Li :dyy 0.0003 0.0115 0.0112 -0.0303 0.0303 0.0522 -0.0609 12 Li :dzz 0.0001 0.0014 0.0001 0.0106 -0.0194 -0.3168 0.1220 13 Li :dxx 0.0009 0.0540 0.0222 -0.0055 -0.1017 0.7245 0.0809 14 Li :dyy 0.0009 0.0540 0.0222 -0.0055 -0.1017 0.7245 0.0809 15 Li :dzz 0.0008 0.0613 0.0281 -0.0071 -0.0009 1.2394 -0.3199 16 Li :dxx 0.0006 0.0284 0.0157 -0.0590 -3.1787 3.1377 7.3923 17 Li :dyy 0.0006 0.0284 0.0157 -0.0590 -3.1787 3.1377 7.3923 18 Li :dzz 0.0006 0.0285 0.0139 -0.0883 -3.1774 3.0211 7.4811 19 Li :fxxz 0.0002 -0.0239 -0.0124 0.0209 0.0045 0.1593 -0.0275 20 Li :fyyz 0.0002 -0.0239 -0.0124 0.0209 0.0045 0.1593 -0.0275 21 Li :fzzz 0.0002 -0.0241 -0.0141 0.0269 -0.0059 0.0926 0.0037 22 Li :fxxz 0.0002 -0.0193 -0.0119 0.0139 0.0437 0.3425 -0.1667 23 Li :fyyz 0.0002 -0.0193 -0.0119 0.0139 0.0437 0.3425 -0.1667 24 Li :fzzz 0.0002 -0.0181 -0.0112 0.0072 0.0465 0.3481 -0.1694 25 Li :g500 -0.0000 -0.0010 -0.0000 -0.0023 0.0058 -0.0031 -0.0116 26 Li :g500 -0.0000 -0.0019 -0.0000 -0.0045 0.0116 -0.0061 -0.0231 27 Li :g500 -0.0000 -0.0025 -0.0001 -0.0036 -0.0005 -0.0671 0.0224 28 Li :g500 -0.0000 -0.0010 -0.0000 -0.0023 0.0058 -0.0031 -0.0116 29 Li :g500 -0.0000 -0.0025 -0.0001 -0.0036 -0.0005 -0.0671 0.0224 30 Li :g500 0.0000 -0.0015 -0.0005 -0.0012 -0.0074 -0.0697 0.0378 31 F :s -1.0018 0.0095 0.0074 0.0005 0.0002 0.0028 -0.0016 32 F :s -0.0094 -0.3301 -0.9015 0.1929 0.0063 -0.0111 0.0092 33 F :s -0.0006 -0.0181 -0.0027 0.0050 -0.0074 -0.0442 0.0358 34 F :s 0.0032 0.0681 -0.0179 -0.0187 -0.0534 0.0225 0.1706 35 F :s 0.0044 0.1643 -0.0059 -0.1506 0.4885 2.8196 -1.7910 36 F :pz 0.0005 0.2167 -0.1652 -0.9485 0.0961 -0.0541 0.1306 37 F :pz 0.0008 0.0271 0.0070 -0.0459 -0.0148 0.0666 0.0425 38 F :pz -0.0009 -0.1001 0.0522 0.0906 0.0691 -0.2991 -0.1596 39 F :pz -0.0004 -0.0789 0.0143 -0.0522 -0.0611 -0.4319 0.3622 46 F :dxx -0.0000 -0.0041 -0.0065 -0.0057 -0.0155 -0.0382 0.0542 47 F :dyy -0.0000 -0.0041 -0.0065 -0.0057 -0.0155 -0.0382 0.0542 48 F :dzz 0.0001 0.0017 -0.0056 -0.0153 -0.0139 -0.0190 0.0597 52 F :fxxz 0.0000 0.0048 -0.0012 -0.0114 -0.0061 0.0212 0.0179 53 F :fyyz 0.0000 0.0048 -0.0012 -0.0114 -0.0061 0.0212 0.0179 54 F :fzzz 0.0000 0.0067 -0.0020 -0.0123 -0.0064 0.0215 0.0178 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0022 -0.0000 0.0385 0.0354 0.0294 -0.1404 0.2458 2 Li :s 0.0260 -0.0000 0.1374 0.2983 0.1909 -0.4295 0.3348 3 Li :s 20.9996 -0.0000 36.3978 52.8672 -28.5946 62.9417 9.2805 4 Li :s -54.3785 0.0000 -66.9823 -76.4425 89.8739 -87.7684 -26.3802 5 Li :s 3.6700 -0.0000 4.2613 4.7567 -4.2031 4.2553 1.2147 6 Li :pz -0.0431 0.0000 -0.0584 0.0259 0.0282 0.0706 0.0259 7 Li :pz -7.5618 0.0000 -2.0744 5.4784 17.2517 8.5283 -4.3630 8 Li :pz -2.9989 0.0000 -0.4989 2.2742 3.3301 1.6330 0.0651 9 Li :pz 1.2253 0.0000 0.1384 -0.7130 -0.8259 -0.3993 -0.0386 10 Li :dxx 0.0584 0.4248 0.2620 -0.2535 -0.3115 0.5468 -0.1131 11 Li :dyy 0.0584 -0.4248 0.2620 -0.2535 -0.3115 0.5468 -0.1131 12 Li :dzz -0.5016 0.0000 -0.6373 0.8873 1.0610 0.9510 -1.1161 13 Li :dxx 2.0920 -1.9110 -0.3943 -0.3353 -3.8156 -3.7266 -0.1480 14 Li :dyy 2.0920 1.9110 -0.3943 -0.3353 -3.8156 -3.7266 -0.1480 15 Li :dzz 1.8334 -0.0000 2.8272 -3.3138 -3.6714 -2.8027 3.6862 16 Li :dxx 6.3069 0.9266 8.3109 8.5513 -11.4666 10.9942 3.6598 17 Li :dyy 6.3069 -0.9266 8.3109 8.5513 -11.4666 10.9942 3.6598 18 Li :dzz 6.7851 -0.0000 6.9349 9.4169 -11.8398 10.5938 2.8787 19 Li :fxxz 0.3883 0.0068 0.1495 -0.2644 -0.8351 -0.0444 -0.3970 20 Li :fyyz 0.3883 -0.0068 0.1495 -0.2644 -0.8351 -0.0444 -0.3970 21 Li :fzzz 0.2295 -0.0000 0.0819 -0.1010 -0.4928 0.0348 -0.2407 22 Li :fxxz 0.8326 -0.0179 0.1756 -0.6694 -1.9208 -1.2236 0.9217 23 Li :fyyz 0.8326 0.0179 0.1756 -0.6694 -1.9208 -1.2236 0.9217 24 Li :fzzz 0.8498 -0.0000 0.2481 -0.7604 -1.8911 -0.7940 -0.1494 25 Li :g500 -0.0369 0.1452 0.0746 -0.0437 0.0232 0.1624 0.0731 26 Li :g500 -0.0739 -0.0000 0.1492 -0.0874 0.0463 0.3247 0.1463 27 Li :g500 -0.1036 0.1451 -0.0996 0.1822 0.1633 0.3992 -0.3243 28 Li :g500 -0.0369 -0.1452 0.0746 -0.0437 0.0232 0.1624 0.0731 29 Li :g500 -0.1036 -0.1451 -0.0996 0.1822 0.1633 0.3992 -0.3243 30 Li :g500 -0.0795 0.0000 -0.1775 0.2388 0.1693 0.2686 -0.4442 31 F :s 0.0105 0.0000 -0.0072 0.0009 -0.0224 -0.0265 0.0281 32 F :s 0.1142 0.0000 -0.0343 -0.0483 0.0592 0.0036 0.1369 33 F :s -0.1393 0.0000 0.0810 0.0232 0.3294 0.4254 -0.4513 34 F :s 0.1412 0.0000 0.2138 0.1250 -0.0452 1.6837 -2.8481 35 F :s 6.8638 -0.0000 0.8387 -5.6692 -15.9790 -13.8845 13.2944 36 F :pz 0.0183 -0.0000 0.0542 -0.1803 0.1040 -0.0121 0.0589 37 F :pz 0.1894 0.0000 0.0457 0.0234 -0.4112 0.0562 -0.1007 38 F :pz -0.8431 -0.0000 -0.2121 -0.0667 1.8012 -0.2485 0.3945 39 F :pz -0.9787 0.0000 -0.3558 1.0735 2.2231 1.0768 0.7894 40 F :dxx -0.0036 0.0002 0.0029 0.0002 0.0092 0.0096 -0.0105 41 F :dyy -0.0036 -0.0002 0.0029 0.0002 0.0092 0.0096 -0.0105 42 F :dzz -0.0034 0.0000 0.0019 -0.0013 0.0086 0.0128 -0.0109 43 F :dxx -0.0101 0.0007 0.0066 0.0034 0.0252 0.0310 -0.0356 44 F :dyy -0.0101 -0.0007 0.0066 0.0034 0.0252 0.0310 -0.0356 45 F :dzz -0.0120 0.0000 0.0038 0.0003 0.0252 0.0352 -0.0331 46 F :dxx -0.1028 0.0017 0.0851 0.0594 0.2769 0.5845 -0.7919 47 F :dyy -0.1028 -0.0017 0.0851 0.0594 0.2769 0.5845 -0.7919 48 F :dzz -0.0613 0.0000 0.1031 0.0329 0.1822 0.6015 -0.8058 52 F :fxxz 0.0621 -0.0007 0.0124 0.0174 -0.1356 0.0268 -0.0167 53 F :fyyz 0.0621 0.0007 0.0124 0.0174 -0.1356 0.0268 -0.0167 54 F :fzzz 0.0635 0.0000 0.0131 0.0179 -0.1373 0.0239 -0.0176 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1466 0.0022 -0.0186 -0.0245 -0.0412 0.0013 0.0000 2 Li :px 0.2408 0.3297 -0.8619 0.1594 2.0305 4.5468 -0.0000 3 Li :px -0.0030 0.7703 -2.5321 0.9593 2.7194 0.1845 -0.0000 4 Li :px 0.0006 -1.4103 1.2704 -0.3856 -0.8360 -0.0301 0.0000 5 Li :dxz -0.0347 0.1337 -0.0461 0.9606 0.1255 1.3024 -0.0000 6 Li :dxz 0.0443 -0.1731 -0.8944 -3.9707 2.4422 -3.3404 -0.0000 7 Li :dxz -0.0119 0.0927 0.4841 1.8270 -0.5915 0.7373 0.0000 8 Li :fxxx -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 0.0860 9 Li :fxyy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 -0.2579 10 Li :fxzz -0.0283 0.0397 -0.1005 0.0632 0.2552 -0.0070 -0.0000 11 Li :fxxx -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 -0.2656 12 Li :fxyy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 0.7968 13 Li :fxzz -0.0151 -0.0548 0.1682 -0.1148 -0.3376 0.7673 0.0000 14 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 0.0038 15 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 -0.0113 16 Li :g500 -0.0043 0.0349 0.0149 0.3226 -0.0269 0.5240 -0.0000 17 F :px -0.9193 0.0410 0.1257 -0.0838 0.2035 0.0245 -0.0000 18 F :px -0.0135 0.0343 -0.0874 0.0673 0.1612 -0.4090 -0.0000 19 F :px 0.0535 -0.1486 0.3781 -0.3235 -0.6677 1.7173 0.0000 20 F :px -0.0070 -0.2810 0.7703 -0.2011 -2.1146 -4.3500 0.0000 23 F :dxz 0.0292 0.0093 -0.0404 -0.0003 0.0816 -0.0176 -0.0000 27 F :fxxx -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 -0.0027 28 F :fxyy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 0.0082 29 F :fxzz -0.0149 0.0146 -0.0329 0.0321 0.0633 -0.1655 -0.0000 Orbital 8 9 10 11 1 Li :px 0.1045 0.2678 0.0572 -0.1149 2 Li :px -0.3984 11.3018 -18.9288 -8.0779 3 Li :px 1.2413 2.1121 -0.4329 0.4218 4 Li :px -0.3440 -0.5226 0.0617 -0.1225 5 Li :dxz 1.9862 0.5884 -4.3473 1.0878 6 Li :dxz -8.2442 5.1597 5.0696 -9.4308 7 Li :dxz 1.5343 -0.6844 -0.7582 1.0002 8 Li :fxxx -0.0318 -0.2468 0.5583 0.5278 9 Li :fxyy -0.0318 -0.2468 0.5583 0.5278 10 Li :fxzz 0.2392 0.5965 -0.6784 -0.2642 11 Li :fxxx -0.1173 -1.3481 1.5626 0.4250 12 Li :fxyy -0.1173 -1.3481 1.5626 0.4250 13 Li :fxzz -0.5932 -0.7399 0.4049 0.2960 14 Li :g500 0.5927 -0.2078 -1.0141 0.6458 15 Li :g500 0.5927 -0.2078 -1.0141 0.6458 16 Li :g500 0.6312 0.0240 -1.2783 0.7978 17 F :px 0.1995 -0.3370 -0.0317 -0.3322 18 F :px 0.3557 0.2291 0.2465 0.1644 19 F :px -1.5551 -0.9836 -1.0632 -0.9159 20 F :px 0.6418 -7.2876 14.0466 5.2223 21 F :dxz -0.0017 -0.0077 0.0081 0.0148 22 F :dxz -0.0112 0.0045 -0.0123 -0.0325 23 F :dxz -0.0233 0.2169 -0.3010 -0.4356 27 F :fxxx 0.1518 0.0713 0.1230 0.1101 28 F :fxyy 0.1518 0.0713 0.1230 0.1101 29 F :fxzz 0.1561 0.0714 0.1342 0.1232 30 F :g500 0.0007 -0.0057 0.0069 0.0124 31 F :g500 0.0007 -0.0057 0.0069 0.0124 32 F :g500 0.0003 -0.0050 0.0068 0.0128 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1466 0.0022 -0.0186 -0.0245 -0.0412 0.0013 0.0000 2 Li :py 0.2408 0.3297 -0.8619 0.1594 2.0305 4.5468 -0.0000 3 Li :py -0.0030 0.7703 -2.5321 0.9593 2.7194 0.1845 -0.0000 4 Li :py 0.0006 -1.4103 1.2704 -0.3856 -0.8360 -0.0301 0.0000 5 Li :dyz -0.0347 0.1337 -0.0461 0.9606 0.1255 1.3024 -0.0000 6 Li :dyz 0.0443 -0.1731 -0.8944 -3.9707 2.4422 -3.3404 -0.0000 7 Li :dyz -0.0119 0.0927 0.4841 1.8270 -0.5915 0.7373 -0.0000 8 Li :fxxy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 -0.2579 9 Li :fyyy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 0.0860 10 Li :fyzz -0.0283 0.0397 -0.1005 0.0632 0.2552 -0.0070 -0.0000 11 Li :fxxy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 0.7968 12 Li :fyyy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 -0.2656 13 Li :fyzz -0.0151 -0.0548 0.1682 -0.1148 -0.3376 0.7673 0.0000 14 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 -0.0113 15 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 0.0038 16 Li :g500 -0.0043 0.0349 0.0149 0.3226 -0.0269 0.5240 -0.0000 17 F :py -0.9193 0.0410 0.1257 -0.0838 0.2035 0.0245 -0.0000 18 F :py -0.0135 0.0343 -0.0874 0.0673 0.1612 -0.4090 -0.0000 19 F :py 0.0535 -0.1486 0.3781 -0.3235 -0.6677 1.7173 0.0000 20 F :py -0.0070 -0.2810 0.7703 -0.2011 -2.1146 -4.3500 0.0000 23 F :dyz 0.0292 0.0093 -0.0404 -0.0003 0.0816 -0.0176 -0.0000 27 F :fxxy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 0.0082 28 F :fyyy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 -0.0027 29 F :fyzz -0.0149 0.0146 -0.0329 0.0321 0.0633 -0.1655 -0.0000 Orbital 8 9 10 11 1 Li :py 0.1045 0.2678 0.0572 -0.1149 2 Li :py -0.3984 11.3018 -18.9288 -8.0779 3 Li :py 1.2413 2.1121 -0.4329 0.4218 4 Li :py -0.3440 -0.5226 0.0617 -0.1225 5 Li :dyz 1.9862 0.5884 -4.3473 1.0878 6 Li :dyz -8.2442 5.1597 5.0696 -9.4308 7 Li :dyz 1.5343 -0.6844 -0.7582 1.0002 8 Li :fxxy -0.0318 -0.2468 0.5583 0.5278 9 Li :fyyy -0.0318 -0.2468 0.5583 0.5278 10 Li :fyzz 0.2392 0.5965 -0.6784 -0.2642 11 Li :fxxy -0.1173 -1.3481 1.5626 0.4250 12 Li :fyyy -0.1173 -1.3481 1.5626 0.4250 13 Li :fyzz -0.5932 -0.7399 0.4049 0.2960 14 Li :g500 0.5927 -0.2078 -1.0141 0.6458 15 Li :g500 0.5927 -0.2078 -1.0141 0.6458 16 Li :g500 0.6312 0.0240 -1.2783 0.7978 17 F :py 0.1995 -0.3370 -0.0317 -0.3322 18 F :py 0.3557 0.2291 0.2465 0.1644 19 F :py -1.5551 -0.9836 -1.0632 -0.9159 20 F :py 0.6418 -7.2876 14.0466 5.2223 21 F :dyz -0.0017 -0.0077 0.0081 0.0148 22 F :dyz -0.0112 0.0045 -0.0123 -0.0325 23 F :dyz -0.0233 0.2169 -0.3010 -0.4356 27 F :fxxy 0.1518 0.0713 0.1230 0.1101 28 F :fyyy 0.1518 0.0713 0.1230 0.1101 29 F :fyzz 0.1561 0.0714 0.1342 0.1232 30 F :g500 0.0007 -0.0057 0.0069 0.0124 31 F :g500 0.0007 -0.0057 0.0069 0.0124 32 F :g500 0.0003 -0.0050 0.0068 0.0128 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8496 1.7714 -0.6809 -3.0413 0.0014 0.0000 -0.0505 2 Li :dxy 3.8220 -8.3162 2.7810 11.3813 1.1834 -0.0000 0.7878 3 Li :dxy -1.8531 1.7010 -0.5644 -1.4193 -0.1277 0.0000 -0.0822 4 Li :fxyz -0.0137 -0.1936 -0.5123 -0.0491 0.8939 0.0000 1.5376 5 Li :fxyz 0.0358 0.4847 1.2655 0.0567 -0.4609 -0.0000 -0.9685 6 Li :g500 -0.2904 0.6341 -0.1953 -1.0604 -0.2367 -0.2887 -0.0449 7 Li :g500 -0.2904 0.6341 -0.1953 -1.0604 -0.2367 0.2887 -0.0449 8 Li :g500 -0.2902 0.6131 -0.2543 -1.0918 0.5542 0.0000 -0.3250 9 F :dxy -0.0004 -0.0031 -0.0015 -0.0054 0.0176 -0.0000 0.0101 10 F :dxy -0.0014 0.0030 0.0173 -0.0120 -0.0294 0.0000 -0.0034 11 F :dxy -0.0033 0.0403 0.1560 -0.0359 -0.4247 0.0000 -0.1101 13 F :fxyz 0.0015 -0.0055 -0.0142 0.0155 0.0134 -0.0000 0.0285 14 F :g500 -0.0001 -0.0017 -0.0037 -0.0012 0.0140 0.0003 0.0053 15 F :g500 -0.0001 -0.0017 -0.0037 -0.0012 0.0140 -0.0003 0.0053 16 F :g500 -0.0001 -0.0024 -0.0035 -0.0022 0.0147 -0.0000 0.0055 Orbital 8 9 10 1 Li :dxy -0.9411 -1.0909 0.0928 2 Li :dxy 9.8436 -1.4767 2.5679 3 Li :dxy -0.9522 0.1236 -0.2354 4 Li :fxyz -0.2328 -1.4055 0.1511 5 Li :fxyz 0.1064 0.5268 -0.1222 6 Li :g500 -1.0778 0.2440 -0.2877 7 Li :g500 -1.0778 0.2440 -0.2877 8 Li :g500 -1.1312 -0.1653 -0.3697 9 F :dxy 0.0083 -0.0076 -0.0457 10 F :dxy 0.0311 0.1980 0.0085 11 F :dxy 0.1865 2.0176 -0.0546 12 F :fxyz -0.0067 0.0031 -0.0883 13 F :fxyz 0.0105 -0.0117 1.1079 14 F :g500 -0.0021 -0.0367 -0.0288 15 F :g500 -0.0021 -0.0367 -0.0288 16 F :g500 -0.0004 -0.0338 -0.0384 Total CPU time used in SIRIUS : 2.67 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Thu Jan 23 07:30:37 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -106.4319383333465652 Iter. 1: Coupled cluster CC2 energy : -106.4316966002645302 Iter. 2: Coupled cluster CC2 energy : -106.4357812081996997 Iter. 3: Coupled cluster CC2 energy : -106.4376514804540079 Iter. 4: Coupled cluster CC2 energy : -106.4380515637583073 Iter. 5: Coupled cluster CC2 energy : -106.4380391624384572 Iter. 6: Coupled cluster CC2 energy : -106.4381924183364134 Iter. 7: Coupled cluster CC2 energy : -106.4382283945046765 Iter. 8: Coupled cluster CC2 energy : -106.4382225405810658 Iter. 9: Coupled cluster CC2 energy : -106.4382213896001872 Iter. 10: Coupled cluster CC2 energy : -106.4382201059564039 Iter. 11: Coupled cluster CC2 energy : -106.4382192897997470 Iter. 12: Coupled cluster CC2 energy : -106.4382195709686556 Iter. 13: Coupled cluster CC2 energy : -106.4382194962296637 Iter. 14: Coupled cluster CC2 energy : -106.4382193137011399 Iter. 15: Coupled cluster CC2 energy : -106.4382192778961667 Iter. 16: Coupled cluster CC2 energy : -106.4382192992483027 Iter. 17: Coupled cluster CC2 energy : -106.4382192956129956 CC2 energy converged to within 0.10D-07 is -106.438219295613 Final 2-norm of the CC vector function: 1.27595686D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0441041558 Total MP2 energy: -106.4319383333 Total CC2 energy: -106.4382192956 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466363893 3.9901791289 2 0.2085347947 5.6745204192 3 0.2400595507 6.5323526660 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.291582906295289 @@ 1 2 -106.229684500931128 @@ 1 3 -106.198159744962837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6105 % Double Excitation Contribution : 9.3895 % ||T1||/||T2|| : 3.1065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.699536 | | 1 1 | 3 4 | 171 | | 0.571266 | | 1 1 | 7 4 | 175 | | -0.206758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.084756 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.156504 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.093215 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.071009 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.077481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.190379 Printed all double excitations greater than 0.061285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5755 % Double Excitation Contribution : 9.4245 % ||T1||/||T2|| : 3.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.825194 | | 1 1 | 4 4 | 172 | | -0.427601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.108149 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.112386 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.101060 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.076952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4409 % Double Excitation Contribution : 8.5591 % ||T1||/||T2|| : 3.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.630177 | | 1 1 | 3 4 | 171 | | -0.606378 | | 1 1 | 6 4 | 174 | | 0.240902 | | 1 1 | 7 4 | 175 | | 0.252228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.097805 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.062297 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.063139 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.084521 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.098883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058512 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1310714329 3.5666351185 2 0.2069874256 5.6324143650 3 0.2369668287 6.4481954195 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.307147862753766 @@ 1 2 -106.231231869999320 @@ 1 3 -106.201252466959161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3382 % Double Excitation Contribution (+/-): 0.4858 % / 1.1760 % ||T1||/||T2|| : 7.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.672199 | | 1 1 | 3 4 | 171 | | 0.621728 | | 1 1 | 7 4 | 175 | | -0.296337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.027651 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.027862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1541 % Double Excitation Contribution (+/-): 0.6225 % / 2.2235 % ||T1||/||T2|| : 5.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.840282 | | 1 1 | 4 4 | 172 | | -0.452541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.051315 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.058607 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.048313 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.038611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6821 % Double Excitation Contribution (+/-): 0.6683 % / 2.6496 % ||T1||/||T2|| : 5.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.707184 | | 1 1 | 3 4 | 171 | | -0.565136 | | 1 1 | 6 4 | 174 | | 0.212500 | | 1 1 | 7 4 | 175 | | 0.279604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.093695 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.060798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036430 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2041084181 5.5540725856 2 0.2744426543 7.4679645089 3 0.3122809186 8.4975960573 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.234110877507135 @@ 2 2 -106.163776641344640 @@ 2 3 -106.125938377020518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5746 % Double Excitation Contribution : 9.4254 % ||T1||/||T2|| : 3.0999 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 | | 0.807688 | | 2 1 | 2 4 | 95 | | 0.469169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.108929 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.119320 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.097487 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.073314 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.066032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.190341 Printed all double excitations greater than 0.061402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2379 % Double Excitation Contribution : 9.7621 % ||T1||/||T2|| : 3.0403 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 | | -0.472025 | | 2 1 | 2 4 | 95 | | 0.772310 | | 2 1 | 4 4 | 97 | | 0.258197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.069247 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.071509 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.099448 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.116495 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.094028 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.067236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189987 Printed all double excitations greater than 0.062489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0405 % Double Excitation Contribution : 8.9595 % ||T1||/||T2|| : 3.1877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.930924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.110404 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.122737 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.106358 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.083455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059865 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2037815572 5.5451782489 2 0.2738965711 7.4531048289 3 0.3121291975 8.4934675166 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.234437738373501 @@ 2 2 -106.164322724552960 @@ 2 3 -106.126090098100875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0732 % Double Excitation Contribution (+/-): 0.6027 % / 2.3242 % ||T1||/||T2|| : 5.7590 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 | | 0.830022 | | 2 1 | 2 4 | 95 | | 0.490152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.052301 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058870 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.050010 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9130 % Double Excitation Contribution (+/-): 0.6309 % / 2.4561 % ||T1||/||T2|| : 5.6030 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 | | -0.497181 | | 2 1 | 2 4 | 95 | | 0.794210 | | 2 1 | 4 4 | 97 | | 0.278140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.037339 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041270 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.048087 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052524 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.045275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1489 % Double Excitation Contribution (+/-): 0.6042 % / 2.2469 % ||T1||/||T2|| : 5.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.962319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.054694 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.061320 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.053132 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.042241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033770 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2041084181 5.5540725856 2 0.2744426543 7.4679645089 3 0.3122809186 8.4975960573 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.234110877507135 @@ 3 2 -106.163776641344654 @@ 3 3 -106.125938377020546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5746 % Double Excitation Contribution : 9.4254 % ||T1||/||T2|| : 3.0999 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 | | 0.807688 | | 3 1 | 2 4 | 95 | | 0.469169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.108929 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.119320 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.097487 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.073314 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.066032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.190341 Printed all double excitations greater than 0.061402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2379 % Double Excitation Contribution : 9.7621 % ||T1||/||T2|| : 3.0403 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 | | -0.472025 | | 3 1 | 2 4 | 95 | | 0.772310 | | 3 1 | 4 4 | 97 | | 0.258197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.069247 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.071509 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.099448 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.116495 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.094028 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.067236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189987 Printed all double excitations greater than 0.062489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0405 % Double Excitation Contribution : 8.9595 % ||T1||/||T2|| : 3.1877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.930924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.110404 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.122737 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.106358 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.083455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059865 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2037815572 5.5451782489 2 0.2738965711 7.4531048289 3 0.3121291975 8.4934675166 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.234437738373515 @@ 3 2 -106.164322724552974 @@ 3 3 -106.126090098100903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0732 % Double Excitation Contribution (+/-): 0.6027 % / 2.3242 % ||T1||/||T2|| : 5.7590 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 | | 0.830022 | | 3 1 | 2 4 | 95 | | 0.490152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.052301 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058870 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.050010 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9130 % Double Excitation Contribution (+/-): 0.6309 % / 2.4561 % ||T1||/||T2|| : 5.6030 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 | | -0.497181 | | 3 1 | 2 4 | 95 | | 0.794210 | | 3 1 | 4 4 | 97 | | 0.278140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.037339 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041270 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.048087 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052524 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.045275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1489 % Double Excitation Contribution (+/-): 0.6042 % / 2.2469 % ||T1||/||T2|| : 5.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.962319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.054694 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.061320 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.053132 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.042241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033770 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3062763010 8.3342021013 2 0.4748606493 12.9216155734 3 0.4761847569 12.9576463736 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.131942994599058 @@ 4 2 -105.963358646344574 @@ 4 3 -105.962034538761060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8885 % Double Excitation Contribution : 9.1115 % ||T1||/||T2|| : 3.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.940565 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.117029 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.131324 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.108052 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.081780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.190671 Printed all double excitations greater than 0.060370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7178 % Double Excitation Contribution : 9.2822 % ||T1||/||T2|| : 3.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.581785 | | 2 3 | 2 1 | 97 | | 0.314239 | | 3 2 | 1 1 | 65 | | 0.581785 | | 3 2 | 2 1 | 66 | | 0.314239 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.066463 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.069964 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.078879 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.066463 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.069964 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.078879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.190492 Printed all double excitations greater than 0.060934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7772 % Double Excitation Contribution : 9.2228 % ||T1||/||T2|| : 3.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.585651 | | 2 3 | 2 1 | 97 | | -0.308951 | | 3 2 | 1 1 | 65 | | 0.585651 | | 3 2 | 2 1 | 66 | | 0.308951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.067016 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.070586 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.079562 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.067016 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.070586 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.079562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.190554 Printed all double excitations greater than 0.060738 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3070927318 8.3564183135 2 0.4735649222 12.8863570450 3 0.4761403262 12.9564373529 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.131126563799143 @@ 4 2 -105.964654373462139 @@ 4 3 -105.962078969456286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0109 % Double Excitation Contribution (+/-): 0.6382 % / 2.3509 % ||T1||/||T2|| : 5.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.972068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057972 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.065535 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.056025 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.042715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1833 % Double Excitation Contribution (+/-): 1.4521 % / 2.3646 % ||T1||/||T2|| : 5.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.590547 | | 2 3 | 2 1 | 97 | | 0.332653 | | 3 2 | 1 1 | 65 | | 0.590547 | | 3 2 | 2 1 | 66 | | 0.332653 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.039924 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.039924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0688 % Double Excitation Contribution (+/-): 1.4946 % / 2.4366 % ||T1||/||T2|| : 4.9434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.602270 | | 2 3 | 2 1 | 97 | | -0.317941 | | 3 2 | 1 1 | 65 | | 0.602270 | | 3 2 | 2 1 | 66 | | 0.317941 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.040910 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.040910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039655 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.4382192956129956 Iter. 1: Coupled cluster CCSD energy : -106.4263896879864149 Iter. 2: Coupled cluster CCSD energy : -106.4301934523539188 Iter. 3: Coupled cluster CCSD energy : -106.4328112585176598 Iter. 4: Coupled cluster CCSD energy : -106.4324217302234672 Iter. 5: Coupled cluster CCSD energy : -106.4320541126856625 Iter. 6: Coupled cluster CCSD energy : -106.4319776467550440 Iter. 7: Coupled cluster CCSD energy : -106.4319665117586737 Iter. 8: Coupled cluster CCSD energy : -106.4319668476766907 Iter. 9: Coupled cluster CCSD energy : -106.4319725313176406 Iter. 10: Coupled cluster CCSD energy : -106.4319714671949839 Iter. 11: Coupled cluster CCSD energy : -106.4319715209488351 Iter. 12: Coupled cluster CCSD energy : -106.4319719821387196 Iter. 13: Coupled cluster CCSD energy : -106.4319716937867213 Iter. 14: Coupled cluster CCSD energy : -106.4319714968627437 Iter. 15: Coupled cluster CCSD energy : -106.4319714316762457 Iter. 16: Coupled cluster CCSD energy : -106.4319714749171339 Iter. 17: Coupled cluster CCSD energy : -106.4319714782923540 CCSD energy converged to within 0.10D-07 is -106.431971478292 Final 2-norm of the CC vector function: 1.88498908D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0441041558 Total RSTAR energy: -106.4382192956 Total CCSD energy: -106.4319714783 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1701934947 4.6312005745 2 0.2390392190 6.5045880306 3 0.2746888284 7.4746632475 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.261777983586612 @@ 1 2 -106.192932259251236 @@ 1 3 -106.157282649901830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0634 % Double Excitation Contribution : 5.9366 % ||T1||/||T2|| : 3.9805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.668974 | | 1 1 | 3 4 | 171 | | 0.601334 | | 1 1 | 7 4 | 175 | | -0.247291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.099423 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.075541 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.053095 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.052978 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.074506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.193973 Printed all double excitations greater than 0.048730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5900 % Double Excitation Contribution : 5.4100 % ||T1||/||T2|| : 4.1814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.812713 | | 1 1 | 4 4 | 172 | | -0.474941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.054349 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.066074 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.072807 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.066863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1365 % Double Excitation Contribution : 4.8635 % ||T1||/||T2|| : 4.4228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.698988 | | 1 1 | 3 4 | 171 | | -0.542435 | | 1 1 | 6 4 | 174 | | 0.252825 | | 1 1 | 7 4 | 175 | | 0.270721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.048341 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.045504 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.056462 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.046028 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.069988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044107 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1415818311 3.8526376024 2 0.2329556115 6.3390446472 3 0.2715304327 7.3887189300 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.290389647222099 @@ 1 2 -106.199015866836007 @@ 1 3 -106.160441045550527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8578 % Double Excitation Contribution (+/-): 0.2794 % / 0.8627 % ||T1||/||T2|| : 9.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.631092 | | 1 1 | 3 4 | 171 | | 0.638059 | | 1 1 | 7 4 | 175 | | -0.338749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.022049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4426 % Double Excitation Contribution (+/-): 0.2967 % / 1.2607 % ||T1||/||T2|| : 7.9506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.790979 | | 1 1 | 4 4 | 172 | | -0.507449 | | 1 1 | 6 4 | 174 | | -0.204267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.025423 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.033332 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.032968 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.031266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3542 % Double Excitation Contribution (+/-): 0.2978 % / 1.3480 % ||T1||/||T2|| : 7.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.759389 | | 1 1 | 3 4 | 171 | | -0.491372 | | 1 1 | 6 4 | 174 | | 0.221699 | | 1 1 | 7 4 | 175 | | 0.293480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.049520 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.043785 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.032250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025658 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326128385 6.3297173198 2 0.3065045895 8.3404141470 3 0.3399735187 9.2511500381 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.199358639821924 @@ 2 2 -106.125466888793412 @@ 2 3 -106.091997959609529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7023 % Double Excitation Contribution : 5.2977 % ||T1||/||T2|| : 4.2280 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 | | 0.775594 | | 2 1 | 2 4 | 95 | | 0.535188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.052955 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.067158 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.068482 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061698 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.048615 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.047894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194630 Printed all double excitations greater than 0.046033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6954 % Double Excitation Contribution : 5.3046 % ||T1||/||T2|| : 4.2251 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 | | -0.557465 | | 2 1 | 2 4 | 95 | | 0.730001 | | 2 1 | 4 4 | 97 | | 0.288862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.048386 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.050212 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.065733 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.066030 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194623 Printed all double excitations greater than 0.046063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7157 % Double Excitation Contribution : 5.2843 % ||T1||/||T2|| : 4.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.940859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.061933 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.078436 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.082143 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.076073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045975 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2299222117 6.2565016399 2 0.3044219202 8.2837418324 3 0.3381647693 9.2019314644 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.202049266633551 @@ 2 2 -106.127549558096007 @@ 2 3 -106.093806708965957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4143 % Double Excitation Contribution (+/-): 0.2816 % / 1.3042 % ||T1||/||T2|| : 7.8780 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 | | 0.771165 | | 2 1 | 2 4 | 95 | | 0.561968 | | 2 1 | 4 4 | 97 | | 0.211277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.025369 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.032496 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.033696 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3792 % Double Excitation Contribution (+/-): 0.2927 % / 1.3281 % ||T1||/||T2|| : 7.7909 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 | | -0.592124 | | 2 1 | 2 4 | 95 | | 0.719798 | | 2 1 | 4 4 | 97 | | 0.306335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026283 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.030064 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.031093 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.028201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3873 % Double Excitation Contribution (+/-): 0.2923 % / 1.3204 % ||T1||/||T2|| : 7.8108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.956024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.030787 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.039077 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.040714 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.037941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025398 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326128385 6.3297173198 2 0.3065045895 8.3404141470 3 0.3399735187 9.2511500381 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.199358639821924 @@ 3 2 -106.125466888793383 @@ 3 3 -106.091997959609628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7023 % Double Excitation Contribution : 5.2977 % ||T1||/||T2|| : 4.2280 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 | | 0.775594 | | 3 1 | 2 4 | 95 | | 0.535188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.052955 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.067158 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.068482 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061698 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.048615 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.047894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194630 Printed all double excitations greater than 0.046033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6954 % Double Excitation Contribution : 5.3046 % ||T1||/||T2|| : 4.2251 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 | | -0.557465 | | 3 1 | 2 4 | 95 | | 0.730001 | | 3 1 | 4 4 | 97 | | 0.288862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.048386 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.050212 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.065733 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.066030 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194623 Printed all double excitations greater than 0.046063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7157 % Double Excitation Contribution : 5.2843 % ||T1||/||T2|| : 4.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.940859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.061933 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.078436 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.082143 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.076073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045975 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2299222117 6.2565016399 2 0.3044219202 8.2837418324 3 0.3381647693 9.2019314644 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.202049266633551 @@ 3 2 -106.127549558095993 @@ 3 3 -106.093806708966056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4143 % Double Excitation Contribution (+/-): 0.2816 % / 1.3042 % ||T1||/||T2|| : 7.8780 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 | | 0.771165 | | 3 1 | 2 4 | 95 | | 0.561968 | | 3 1 | 4 4 | 97 | | 0.211277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.025369 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.032496 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.033696 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3792 % Double Excitation Contribution (+/-): 0.2927 % / 1.3281 % ||T1||/||T2|| : 7.7909 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 | | -0.592124 | | 3 1 | 2 4 | 95 | | 0.719798 | | 3 1 | 4 4 | 97 | | 0.306335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026283 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.030064 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.031093 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.028201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3873 % Double Excitation Contribution (+/-): 0.2923 % / 1.3204 % ||T1||/||T2|| : 7.8108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.956024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.030787 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.039077 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.040714 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.037941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025398 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3353170084 9.1244399481 2 0.5173531678 14.0778958203 3 0.5191070984 14.1256227014 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.096654469878160 @@ 4 2 -105.914618310527999 @@ 4 3 -105.912864379864544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7585 % Double Excitation Contribution : 5.2415 % ||T1||/||T2|| : 4.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.956879 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.063893 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.081469 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.083270 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.075305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2644 % Double Excitation Contribution : 4.7356 % ||T1||/||T2|| : 4.4852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.546334 | | 2 3 | 2 1 | 97 | | 0.377149 | | 3 2 | 1 1 | 65 | | 0.546334 | | 3 2 | 2 1 | 66 | | 0.377149 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009305 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009247 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009247 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.009305 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011937 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012954 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.009673 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.019625 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.013589 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.027749 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.022193 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.023363 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021157 | | 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | -0.015702 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012354 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.016416 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.011357 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022474 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.018158 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018307 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016813 | | 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | -0.012144 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009665 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012942 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010990 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014390 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.009218 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.019718 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.014485 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016752 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014115 | | 4 1 1 1 | 6 38 4 3 | 54 150 | 57244 | -0.010891 | | 4 1 1 1 | 7 42 4 3 | 55 154 | 57749 | -0.008721 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.038631 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.034398 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019571 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.016154 | | 4 1 1 1 | 7 50 2 4 | 23 218 | 65781 | 0.008945 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.012322 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.016416 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.011357 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.022474 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.018158 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018307 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016813 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.020278 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.026449 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.026583 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.022709 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012942 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010990 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014115 | | 4 1 1 1 | 5 53 1 4 | 5 221 | 66141 | -0.010891 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.029591 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.008768 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.037797 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.038631 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.034398 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019571 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012587 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.016502 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.011787 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013617 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011291 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011937 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012954 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.009673 | | 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.012144 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009665 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.019625 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.013589 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.027749 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.022193 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.023363 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021157 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.012587 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016502 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.011787 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013617 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.016154 | | 2 1 3 1 | 8 35 1 3 | 103 147 | 56915 | 0.008945 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012322 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020278 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.026449 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.026583 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.022709 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.029591 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.008768 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.037797 | | 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.015702 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012354 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.011291 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.014390 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.009218 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019718 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.014485 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.016752 | | 2 1 3 1 | 6 56 1 4 | 101 224 | 66615 | -0.008721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.008705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3907 % Double Excitation Contribution : 4.6093 % ||T1||/||T2|| : 4.5492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.550858 | | 2 3 | 2 1 | 97 | | -0.373112 | | 3 2 | 1 1 | 65 | | 0.550858 | | 3 2 | 2 1 | 66 | | 0.373112 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009401 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009401 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.009401 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.009401 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012010 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013046 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.009744 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.018884 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.013396 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.027623 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.022252 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.023412 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021259 | | 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | -0.015771 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012426 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.016385 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.011365 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022555 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.018269 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018444 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016958 | | 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | -0.012261 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009760 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012798 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010857 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.012052 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018675 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.014022 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016266 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013799 | | 4 1 1 1 | 6 38 4 3 | 54 150 | 57244 | -0.010645 | | 4 1 1 1 | 7 42 4 3 | 55 154 | 57749 | -0.008742 | | 4 1 1 1 | 11 42 4 3 | 59 154 | 57753 | 0.008593 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.038967 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.034679 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019731 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016277 | | 4 1 1 1 | 7 50 2 4 | 23 218 | 65781 | -0.009013 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012416 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.016385 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.011365 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022555 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.018269 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.018444 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016958 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.020119 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.026256 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.026366 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022461 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.012798 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010857 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013799 | | 4 1 1 1 | 5 53 1 4 | 5 221 | 66141 | 0.010645 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.029854 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.008841 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.038133 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.038967 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.034679 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019731 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012052 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.016045 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.011585 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013443 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011188 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.012010 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013046 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.009744 | | 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | 0.012261 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009760 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.018884 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.013396 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027623 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.022252 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.023412 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021259 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.012052 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016045 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.011585 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013443 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.016277 | | 2 1 3 1 | 8 35 1 3 | 103 147 | 56915 | 0.009013 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012416 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020119 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.026256 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.026366 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.022461 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.029854 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.008841 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.038133 | | 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | 0.015771 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012426 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011188 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.012052 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018675 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.014022 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016266 | | 2 1 3 1 | 6 56 1 4 | 101 224 | 66615 | 0.008742 | | 2 1 3 1 | 10 56 1 4 | 105 224 | 66619 | -0.008593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.008588 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3353771831 9.1260773835 2 0.5140539387 13.9881192303 3 0.5187633786 14.1162696087 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.096594295233459 @@ 4 2 -105.917917539603394 @@ 4 3 -105.913208099708399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3524 % Double Excitation Contribution (+/-): 0.3046 % / 1.3430 % ||T1||/||T2|| : 7.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.974958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.031996 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.040929 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.042302 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.038378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3300 % Double Excitation Contribution (+/-): 0.5113 % / 1.1588 % ||T1||/||T2|| : 7.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.537795 | | 2 3 | 2 1 | 97 | | 0.395464 | | 3 2 | 1 1 | 65 | | 0.537795 | | 3 2 | 2 1 | 66 | | 0.395464 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005866 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006370 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009139 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.006495 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013444 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.010849 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011448 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010397 | | 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | 0.007727 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006085 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.007441 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.005355 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008629 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010801 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.007467 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.008843 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007349 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008940 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006939 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008246 | | 4 1 1 1 | 3 36 4 3 | 51 148 | (-) 56989 | 0.005965 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.005701 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006806 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.005782 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006216 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009771 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.007440 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008630 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007371 | | 4 1 1 1 | 6 38 4 3 | 54 150 | (-) 57244 | 0.005714 | | 4 1 1 1 | 7 42 4 3 | 55 154 | (-) 57749 | 0.005412 | | 4 1 1 1 | 11 42 4 3 | 59 154 | (-) 57753 | -0.005228 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016167 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.019098 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014471 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.016948 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008100 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009636 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006654 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007957 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.005176 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.006065 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007441 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.005355 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010801 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.008843 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008940 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008246 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.008415 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010922 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.011126 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.014189 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.011541 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.014141 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010091 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011971 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.005701 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006806 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.005782 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007371 | | 4 1 1 1 | 5 53 1 4 | 5 221 | (-) 66141 | 0.005714 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.012396 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.014694 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.015779 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018746 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016167 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019098 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.014471 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.016948 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008100 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009636 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005294 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007960 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.005964 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005555 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006933 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005851 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005866 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006370 | | 3 1 2 1 | 2 50 1 4 | 66 218 | (-) 65824 | 0.005965 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.009139 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.006495 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013444 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.010849 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.011448 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010397 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007960 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.005964 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006933 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006654 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007957 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005176 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006065 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008415 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010922 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.011126 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.014189 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011541 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.014141 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010091 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.011971 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.012396 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.014694 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.015779 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018746 | | 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.007727 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006085 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.005851 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006216 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009771 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.007440 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008630 | | 2 1 3 1 | 6 56 1 4 | 101 224 | (-) 66615 | 0.005412 | | 2 1 3 1 | 10 56 1 4 | 105 224 | (-) 66619 | -0.005228 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008629 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005294 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.007467 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007349 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.005555 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.005169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2788 % Double Excitation Contribution (+/-): 0.5227 % / 1.1985 % ||T1||/||T2|| : 7.5564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.557586 | | 2 3 | 2 1 | 97 | | -0.380024 | | 3 2 | 1 1 | 65 | | 0.557586 | | 3 2 | 2 1 | 66 | | 0.380024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006091 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006608 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009942 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.006898 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.014115 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.011313 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011920 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010805 | | 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | 0.008026 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006318 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.007807 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.005602 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009174 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011239 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.007910 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.009186 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007768 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009246 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007316 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008530 | | 4 1 1 1 | 3 36 4 3 | 51 148 | (-) 56989 | 0.006155 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.005458 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006523 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.005548 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007069 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009807 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.007278 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008430 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007135 | | 4 1 1 1 | 6 38 4 3 | 54 150 | (-) 57244 | 0.005530 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.016765 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.019757 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014997 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.017561 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008397 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009989 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006894 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008246 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.005367 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006289 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007807 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.005602 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011239 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.009186 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009246 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008530 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.008024 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.010438 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.010655 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.013559 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011063 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.013508 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009645 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011460 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005458 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006523 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | -0.005548 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007135 | | 4 1 1 1 | 5 53 1 4 | 5 221 | (-) 66141 | -0.005530 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.012859 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.015203 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.016370 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.019385 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016765 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019757 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.014997 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017561 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008397 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009989 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005394 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007790 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.005741 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005646 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006659 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005581 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006091 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006608 | | 3 1 2 1 | 2 50 1 4 | 66 218 | (-) 65824 | -0.006155 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009942 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.006898 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014115 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.011313 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011920 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010805 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007790 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.005741 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006659 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006894 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008246 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005367 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006289 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008024 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010438 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.010655 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.013559 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011063 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.013508 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009645 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.011460 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.012859 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.015203 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.016370 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.019385 | | 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | -0.008026 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006318 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005581 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.007069 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009807 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.007278 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008430 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009174 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005394 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.007910 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007768 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005646 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.005248 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.4319714782923540 Iter. 1: Coupled cluster CC3 energy : -106.4440154174069875 Iter. 2: Coupled cluster CC3 energy : -106.4431966781560135 Iter. 3: Coupled cluster CC3 energy : -106.4433501168073946 Iter. 4: Coupled cluster CC3 energy : -106.4434764133040829 Iter. 5: Coupled cluster CC3 energy : -106.4435125101678921 Iter. 6: Coupled cluster CC3 energy : -106.4435040005773345 Iter. 7: Coupled cluster CC3 energy : -106.4435114497615871 Iter. 8: Coupled cluster CC3 energy : -106.4435159253777243 Iter. 9: Coupled cluster CC3 energy : -106.4435147044069652 Iter. 10: Coupled cluster CC3 energy : -106.4435149690800415 Iter. 11: Coupled cluster CC3 energy : -106.4435150066830857 Iter. 12: Coupled cluster CC3 energy : -106.4435149486459551 Iter. 13: Coupled cluster CC3 energy : -106.4435149725589440 Iter. 14: Coupled cluster CC3 energy : -106.4435149926262483 Iter. 15: Coupled cluster CC3 energy : -106.4435149970729526 CC3 energy converged to within 0.10D-07 is -106.443514997073 Final 2-norm of the CC vector function: 1.38601918D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0441041558 Total RSTAR energy: -106.4319714783 Total CC3 energy: -106.4435149971 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.274689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1661289929 4.5205998531 2 0.2369052134 6.4465187834 3 0.2731922116 7.4339382343 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.277386004213326 @@ 1 2 -106.206609783664106 @@ 1 3 -106.170322785424432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4008 % Double Excitation Contribution : 11.5992 % ||T1||/||T2|| : 2.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.647494 | | 1 1 | 3 4 | 171 | | 0.585832 | | 1 1 | 7 4 | 175 | | -0.241644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.077885 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.165835 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.116726 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.086001 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.112278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.188043 Printed all double excitations greater than 0.068115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7645 % Double Excitation Contribution : 10.2355 % ||T1||/||T2|| : 2.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.787015 | | 1 1 | 4 4 | 172 | | -0.469298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094416 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.112055 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.112341 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.086878 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.065545 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.066754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.189488 Printed all double excitations greater than 0.063986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9727 % Double Excitation Contribution : 9.0273 % ||T1||/||T2|| : 3.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.682554 | | 1 1 | 3 4 | 171 | | -0.529972 | | 1 1 | 6 4 | 174 | | 0.247864 | | 1 1 | 7 4 | 175 | | 0.266679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.086316 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.072615 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.075708 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.076441 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.108743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060091 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= 0.273192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166134 4.520732 2 0.236910 6.446649 3 0.273192 7.433924 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.170323296645392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4008 % Double Excitation Contribution : 11.5992 % ||T1||/||T2|| : 2.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.647491 | | 1 1 | 3 4 | 171 | | 0.585834 | | 1 1 | 7 4 | 175 | | -0.241647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.077884 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.165834 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.116725 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.086001 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.112278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.188043 Printed all double excitations greater than 0.068115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7695 % Double Excitation Contribution : 10.2305 % ||T1||/||T2|| : 2.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.787041 | | 1 1 | 4 4 | 172 | | -0.469306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094380 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.112014 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.112313 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.086868 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.065526 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.066737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.189494 Printed all double excitations greater than 0.063970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9727 % Double Excitation Contribution : 9.0273 % ||T1||/||T2|| : 3.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.682557 | | 1 1 | 3 4 | 171 | | -0.529969 | | 1 1 | 6 4 | 174 | | 0.247862 | | 1 1 | 7 4 | 175 | | 0.266679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.086317 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.072615 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.075708 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.076441 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.108743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060091 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= 0.236910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166220 4.523073 2 0.236954 6.447852 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.206560772371162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5653 % Double Excitation Contribution : 11.4347 % ||T1||/||T2|| : 2.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.648113 | | 1 1 | 3 4 | 171 | | 0.586325 | | 1 1 | 7 4 | 175 | | -0.241865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.076974 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.164053 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.115728 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.085160 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.111419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.188218 Printed all double excitations greater than 0.067630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8989 % Double Excitation Contribution : 10.1011 % ||T1||/||T2|| : 2.9833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.787671 | | 1 1 | 4 4 | 172 | | -0.469541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.093282 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.110799 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.111390 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.086528 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.064902 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.066268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.189630 Printed all double excitations greater than 0.063565 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166372 4.527225 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166372 4.527215 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.277142916159548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8477 % Double Excitation Contribution : 11.1523 % ||T1||/||T2|| : 2.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.648992 | | 1 1 | 3 4 | 171 | | 0.587232 | | 1 1 | 7 4 | 175 | | -0.242384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.075379 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.160945 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.113987 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.066908 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.083712 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.109948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.188518 Printed all double excitations greater than 0.066790 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.271530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451789806 3.9505210191 2 0.2328854094 6.3371343519 3 0.2703326972 7.3561268880 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.298336016518320 @@ 1 2 -106.210629587680401 @@ 1 3 -106.173182299872252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2296 % Double Excitation Contribution (+/-): 0.4370 % / 1.3333 % ||T1||/||T2|| : 7.4488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.632172 | | 1 1 | 3 4 | 171 | | 0.634336 | | 1 1 | 7 4 | 175 | | -0.334958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029532 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.027339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9986 % Double Excitation Contribution (+/-): 0.5144 % / 2.4870 % ||T1||/||T2|| : 5.6849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789792 | | 1 1 | 4 4 | 172 | | -0.502731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.046192 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.058670 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.053226 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.042121 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.035230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7268 % Double Excitation Contribution (+/-): 0.5396 % / 2.7336 % ||T1||/||T2|| : 5.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.747249 | | 1 1 | 3 4 | 171 | | -0.494300 | | 1 1 | 6 4 | 174 | | 0.222876 | | 1 1 | 7 4 | 175 | | 0.293230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.086861 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.071433 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.043450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036184 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= 0.270333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145172 3.950318 2 0.232876 6.336872 3 0.270322 7.355848 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.173192538824281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2296 % Double Excitation Contribution (+/-): 0.4370 % / 1.3333 % ||T1||/||T2|| : 7.4488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.632178 | | 1 1 | 3 4 | 171 | | 0.634333 | | 1 1 | 7 4 | 175 | | -0.334955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029533 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.027339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9986 % Double Excitation Contribution (+/-): 0.5144 % / 2.4870 % ||T1||/||T2|| : 5.6849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789793 | | 1 1 | 4 4 | 172 | | -0.502731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.046191 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.058670 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.053226 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.042121 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.035230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7268 % Double Excitation Contribution (+/-): 0.5396 % / 2.7336 % ||T1||/||T2|| : 5.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.747241 | | 1 1 | 3 4 | 171 | | -0.494307 | | 1 1 | 6 4 | 174 | | 0.222877 | | 1 1 | 7 4 | 175 | | 0.293234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.086861 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.071432 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.043450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036184 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= 0.232876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145116 3.948814 2 0.232890 6.337263 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.210624870069296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2436 % Double Excitation Contribution (+/-): 0.4335 % / 1.3229 % ||T1||/||T2|| : 7.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.632262 | | 1 1 | 3 4 | 171 | | 0.634352 | | 1 1 | 7 4 | 175 | | -0.334935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029395 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.027214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0413 % Double Excitation Contribution (+/-): 0.5086 % / 2.4501 % ||T1||/||T2|| : 5.7270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789995 | | 1 1 | 4 4 | 172 | | -0.502740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.045581 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.057952 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.052714 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.041917 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.034830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.034402 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144976 3.944988 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144975 3.944967 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.298540139142204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2735 % Double Excitation Contribution (+/-): 0.4258 % / 1.3007 % ||T1||/||T2|| : 7.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.632352 | | 1 1 | 3 4 | 171 | | 0.634451 | | 1 1 | 7 4 | 175 | | -0.334986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029086 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026280 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.339974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311260218 6.2892589799 2 0.3049462139 8.2980085910 3 0.3385600694 9.2126881278 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.212388975281158 @@ 2 2 -106.138568783130296 @@ 2 3 -106.104954927627062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7411 % Double Excitation Contribution : 10.2589 % ||T1||/||T2|| : 2.9576 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 | | 0.753180 | | 2 1 | 2 4 | 95 | | 0.523832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.093265 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.115583 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.108699 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081539 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078891 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.073176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.189464 Printed all double excitations greater than 0.064059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7318 % Double Excitation Contribution : 10.2682 % ||T1||/||T2|| : 2.9561 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 | | -0.541998 | | 2 1 | 2 4 | 95 | | 0.708979 | | 2 1 | 4 4 | 97 | | 0.283079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.067446 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.082745 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.079006 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.085212 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.107370 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.100410 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.074134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189454 Printed all double excitations greater than 0.064088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1366 % Double Excitation Contribution : 9.8634 % ||T1||/||T2|| : 3.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.916897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.105268 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.130011 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.125151 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.098197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.189881 Printed all double excitations greater than 0.062812 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= 0.338560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231130 6.289362 2 0.304951 8.298132 3 0.338562 9.212751 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.104952632886111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7413 % Double Excitation Contribution : 10.2587 % ||T1||/||T2|| : 2.9577 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 | | 0.753178 | | 2 1 | 2 4 | 95 | | 0.523834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.093259 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.115576 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.108694 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081537 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078897 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.073180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.189464 Printed all double excitations greater than 0.064058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7369 % Double Excitation Contribution : 10.2631 % ||T1||/||T2|| : 2.9570 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 | | -0.542020 | | 2 1 | 2 4 | 95 | | 0.708995 | | 2 1 | 4 4 | 97 | | 0.283086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.067416 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.082707 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.078982 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.085182 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.107335 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.100386 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.074124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189459 Printed all double excitations greater than 0.064072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1366 % Double Excitation Contribution : 9.8634 % ||T1||/||T2|| : 3.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.916894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.105269 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.130011 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.125151 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.098197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.189881 Printed all double excitations greater than 0.062812 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= 0.304951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231171 6.290476 2 0.304991 8.299223 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.138524171268941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8740 % Double Excitation Contribution : 10.1260 % ||T1||/||T2|| : 2.9792 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 | | 0.753773 | | 2 1 | 2 4 | 95 | | 0.524198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.092167 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.114321 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.107757 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081197 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078204 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.072654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.189604 Printed all double excitations greater than 0.063643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8640 % Double Excitation Contribution : 10.1360 % ||T1||/||T2|| : 2.9775 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 | | -0.542460 | | 2 1 | 2 4 | 95 | | 0.709485 | | 2 1 | 4 4 | 97 | | 0.283213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.066572 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.081715 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.078249 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.084342 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.106399 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.099688 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.073865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231259 6.292868 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.212256337298086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1326 % Double Excitation Contribution : 9.8674 % ||T1||/||T2|| : 3.0223 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 | | 0.754991 | | 2 1 | 2 4 | 95 | | 0.524771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.090062 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.111873 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.105910 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.080517 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.076830 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.071587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.189876 Printed all double excitations greater than 0.062825 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.338165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2293146200 6.2399682300 2 0.3034671089 8.2577600950 3 0.3373954071 9.1809960532 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.214200377063605 @@ 2 2 -106.140047888184583 @@ 2 3 -106.106119589975620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8601 % Double Excitation Contribution (+/-): 0.4871 % / 2.6528 % ||T1||/||T2|| : 5.5541 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 | | 0.768043 | | 2 1 | 2 4 | 95 | | 0.555215 | | 2 1 | 4 4 | 97 | | 0.207279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046896 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058170 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054975 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041554 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.040031 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution (+/-): 0.5230 % / 2.6893 % ||T1||/||T2|| : 5.4891 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 | | -0.581356 | | 2 1 | 2 4 | 95 | | 0.718523 | | 2 1 | 4 4 | 97 | | 0.304453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036639 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045277 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042911 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.042001 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052145 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049437 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9227 % Double Excitation Contribution (+/-): 0.5037 % / 2.5736 % ||T1||/||T2|| : 5.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.949520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053942 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.066640 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.063771 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.050179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035085 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= 0.337395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229308 6.239796 2 0.303461 8.257585 3 0.337389 9.180832 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.106125636293143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8601 % Double Excitation Contribution (+/-): 0.4871 % / 2.6528 % ||T1||/||T2|| : 5.5541 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 | | 0.768049 | | 2 1 | 2 4 | 95 | | 0.555209 | | 2 1 | 4 4 | 97 | | 0.207276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046896 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058171 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054975 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041554 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.040030 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution (+/-): 0.5230 % / 2.6893 % ||T1||/||T2|| : 5.4891 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 | | -0.581346 | | 2 1 | 2 4 | 95 | | 0.718530 | | 2 1 | 4 4 | 97 | | 0.304456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036638 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045276 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042910 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.042001 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052146 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049438 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9227 % Double Excitation Contribution (+/-): 0.5037 % / 2.5736 % ||T1||/||T2|| : 5.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.949520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053942 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.066640 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.063771 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.050179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035085 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= 0.303461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229338 6.240603 2 0.303498 8.258601 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.140016993665668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9034 % Double Excitation Contribution (+/-): 0.4821 % / 2.6146 % ||T1||/||T2|| : 5.5940 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 | | 0.768153 | | 2 1 | 2 4 | 95 | | 0.555414 | | 2 1 | 4 4 | 97 | | 0.207359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046288 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.057480 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054464 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041356 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.039619 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8313 % Double Excitation Contribution (+/-): 0.5172 % / 2.6516 % ||T1||/||T2|| : 5.5279 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 | | -0.581664 | | 2 1 | 2 4 | 95 | | 0.718557 | | 2 1 | 4 4 | 97 | | 0.304467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036158 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.044735 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042505 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041541 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.051599 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049029 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229398 6.242232 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.214117189979220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9884 % Double Excitation Contribution (+/-): 0.4722 % / 2.5394 % ||T1||/||T2|| : 5.6749 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 | | 0.768466 | | 2 1 | 2 4 | 95 | | 0.555633 | | 2 1 | 4 4 | 97 | | 0.207483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.045112 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.056130 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.053452 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.040958 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.038788 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.036976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034708 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.339974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311260218 6.2892589799 2 0.3049462139 8.2980085910 3 0.3385600694 9.2126881278 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.212388975281158 @@ 3 2 -106.138568783130282 @@ 3 3 -106.104954927627119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7411 % Double Excitation Contribution : 10.2589 % ||T1||/||T2|| : 2.9576 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 | | 0.753180 | | 3 1 | 2 4 | 95 | | 0.523832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.093265 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.115583 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.108699 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081539 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078891 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.073176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.189464 Printed all double excitations greater than 0.064059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7318 % Double Excitation Contribution : 10.2682 % ||T1||/||T2|| : 2.9561 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 | | -0.541998 | | 3 1 | 2 4 | 95 | | 0.708979 | | 3 1 | 4 4 | 97 | | 0.283079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.067446 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.082745 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.079006 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.085212 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.107370 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.100410 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.074134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189454 Printed all double excitations greater than 0.064088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1366 % Double Excitation Contribution : 9.8634 % ||T1||/||T2|| : 3.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.916897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.105268 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.130011 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.125151 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.098197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.189881 Printed all double excitations greater than 0.062812 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= 0.338560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231130 6.289362 2 0.304951 8.298132 3 0.338562 9.212751 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.104952632886182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7413 % Double Excitation Contribution : 10.2587 % ||T1||/||T2|| : 2.9577 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 | | 0.753178 | | 3 1 | 2 4 | 95 | | 0.523834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.093259 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.115576 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.108694 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081537 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078897 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.073180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.189464 Printed all double excitations greater than 0.064058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7369 % Double Excitation Contribution : 10.2631 % ||T1||/||T2|| : 2.9570 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 | | -0.542020 | | 3 1 | 2 4 | 95 | | 0.708995 | | 3 1 | 4 4 | 97 | | 0.283086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.067416 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.082707 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.078982 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.085182 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.107335 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.100386 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.074124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189459 Printed all double excitations greater than 0.064072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1366 % Double Excitation Contribution : 9.8634 % ||T1||/||T2|| : 3.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.916894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.105269 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.130011 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.125151 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.098197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.189881 Printed all double excitations greater than 0.062812 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= 0.304951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231171 6.290476 2 0.304991 8.299223 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.138524171268926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8740 % Double Excitation Contribution : 10.1260 % ||T1||/||T2|| : 2.9792 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 | | 0.753773 | | 3 1 | 2 4 | 95 | | 0.524198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.092167 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.114321 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.107757 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081197 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078204 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.072654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.189604 Printed all double excitations greater than 0.063643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8640 % Double Excitation Contribution : 10.1360 % ||T1||/||T2|| : 2.9775 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 | | -0.542460 | | 3 1 | 2 4 | 95 | | 0.709485 | | 3 1 | 4 4 | 97 | | 0.283213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.066572 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.081715 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.078249 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.084342 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.106399 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.099688 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.073865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189593 Printed all double excitations greater than 0.063674 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231259 6.292868 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.212256337298086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1326 % Double Excitation Contribution : 9.8674 % ||T1||/||T2|| : 3.0223 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 | | 0.754991 | | 3 1 | 2 4 | 95 | | 0.524771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.090062 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.111873 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.105910 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.080517 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.076830 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.071587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.189876 Printed all double excitations greater than 0.062825 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.338165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2293146200 6.2399682300 2 0.3034671089 8.2577600950 3 0.3373954071 9.1809960532 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.214200377063605 @@ 3 2 -106.140047888184569 @@ 3 3 -106.106119589975677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8601 % Double Excitation Contribution (+/-): 0.4871 % / 2.6528 % ||T1||/||T2|| : 5.5541 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 | | 0.768043 | | 3 1 | 2 4 | 95 | | 0.555215 | | 3 1 | 4 4 | 97 | | 0.207279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046896 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058170 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054975 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041554 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.040031 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution (+/-): 0.5230 % / 2.6893 % ||T1||/||T2|| : 5.4891 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 | | -0.581356 | | 3 1 | 2 4 | 95 | | 0.718523 | | 3 1 | 4 4 | 97 | | 0.304453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036639 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045277 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042911 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.042001 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052145 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049437 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9227 % Double Excitation Contribution (+/-): 0.5037 % / 2.5736 % ||T1||/||T2|| : 5.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.949520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053942 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.066640 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.063771 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.050179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035085 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= 0.337395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229308 6.239796 2 0.303461 8.257585 3 0.337389 9.180832 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.106125636293200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8601 % Double Excitation Contribution (+/-): 0.4871 % / 2.6528 % ||T1||/||T2|| : 5.5541 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 | | 0.768049 | | 3 1 | 2 4 | 95 | | 0.555209 | | 3 1 | 4 4 | 97 | | 0.207276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046896 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058171 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054975 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041554 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.040030 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution (+/-): 0.5230 % / 2.6893 % ||T1||/||T2|| : 5.4891 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 | | -0.581346 | | 3 1 | 2 4 | 95 | | 0.718530 | | 3 1 | 4 4 | 97 | | 0.304456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036638 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045276 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042910 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.042001 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052146 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049438 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9227 % Double Excitation Contribution (+/-): 0.5037 % / 2.5736 % ||T1||/||T2|| : 5.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.949520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053942 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.066640 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.063771 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.050179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035085 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= 0.303461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229338 6.240603 2 0.303498 8.258601 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.140016993665654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9034 % Double Excitation Contribution (+/-): 0.4821 % / 2.6146 % ||T1||/||T2|| : 5.5940 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 | | 0.768153 | | 3 1 | 2 4 | 95 | | 0.555414 | | 3 1 | 4 4 | 97 | | 0.207359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046288 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.057480 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054464 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041356 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.039619 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8313 % Double Excitation Contribution (+/-): 0.5172 % / 2.6516 % ||T1||/||T2|| : 5.5279 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 | | -0.581664 | | 3 1 | 2 4 | 95 | | 0.718557 | | 3 1 | 4 4 | 97 | | 0.304467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036158 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.044735 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042505 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041541 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.051599 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049029 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229398 6.242232 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.214117189979206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9884 % Double Excitation Contribution (+/-): 0.4722 % / 2.5394 % ||T1||/||T2|| : 5.6749 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 | | 0.768466 | | 3 1 | 2 4 | 95 | | 0.555633 | | 3 1 | 4 4 | 97 | | 0.207483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.045112 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.056130 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.053452 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.040958 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.038788 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.036976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034708 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.519107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3337435769 9.0816246987 2 0.5103965912 13.8885977428 3 0.5121937730 13.9375015467 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.109771420171811 @@ 4 2 -105.933118405864334 @@ 4 3 -105.931321224086687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2697 % Double Excitation Contribution : 10.7303 % ||T1||/||T2|| : 2.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.928672 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.117009 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.144579 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.135343 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.100892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.188965 Printed all double excitations greater than 0.065514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9411 % Double Excitation Contribution : 11.0589 % ||T1||/||T2|| : 2.8359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.532685 | | 2 3 | 2 1 | 97 | | 0.362359 | | 3 2 | 1 1 | 65 | | 0.532685 | | 3 2 | 2 1 | 66 | | 0.362359 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.078498 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.071624 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.087830 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.078498 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.071624 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.087830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.188617 Printed all double excitations greater than 0.066510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0355 % Double Excitation Contribution : 10.9645 % ||T1||/||T2|| : 2.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.537504 | | 2 3 | 2 1 | 97 | | -0.357771 | | 3 2 | 1 1 | 65 | | 0.537504 | | 3 2 | 2 1 | 66 | | 0.357771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.079280 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.072362 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.088734 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.079280 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.072362 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.088734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.188717 Printed all double excitations greater than 0.066225 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= 0.512194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333756 9.081952 2 0.510446 13.889934 3 0.512243 13.938836 Converged root to diff. -0.000049 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.931272182178120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3021 % Double Excitation Contribution : 10.6979 % ||T1||/||T2|| : 2.8892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.928849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.116705 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.144244 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.135102 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.100809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.189000 Printed all double excitations greater than 0.065415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9908 % Double Excitation Contribution : 11.0092 % ||T1||/||T2|| : 2.8431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.532848 | | 2 3 | 2 1 | 97 | | 0.362441 | | 3 2 | 1 1 | 65 | | 0.532848 | | 3 2 | 2 1 | 66 | | 0.362441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.078249 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.071297 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.087465 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.078249 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.071297 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.087465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.188670 Printed all double excitations greater than 0.066360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0856 % Double Excitation Contribution : 10.9144 % ||T1||/||T2|| : 2.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.537665 | | 2 3 | 2 1 | 97 | | -0.357859 | | 3 2 | 1 1 | 65 | | 0.537665 | | 3 2 | 2 1 | 66 | | 0.357859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.079027 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.072031 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.088365 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.079027 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.072031 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.088365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.188770 Printed all double excitations greater than 0.066074 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= 0.510446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333762 9.082135 2 0.510461 13.890341 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.933054338595838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3099 % Double Excitation Contribution : 10.6901 % ||T1||/||T2|| : 2.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.928893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.116636 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.144165 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.135046 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.100786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.189008 Printed all double excitations greater than 0.065392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0018 % Double Excitation Contribution : 10.9982 % ||T1||/||T2|| : 2.8447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.532882 | | 2 3 | 2 1 | 97 | | 0.362461 | | 3 2 | 1 1 | 65 | | 0.532882 | | 3 2 | 2 1 | 66 | | 0.362461 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.078203 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.071236 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.087399 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.078203 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.071236 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.087399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.188682 Printed all double excitations greater than 0.066327 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333972 9.087847 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333972 9.087838 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.109543103150799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0324 % Double Excitation Contribution : 9.9676 % ||T1||/||T2|| : 3.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.932637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.109781 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.136367 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.129242 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.098662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.189771 Printed all double excitations greater than 0.063143 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.518763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3340418933 9.0897423021 2 0.5078353539 13.8189029309 3 0.5118330878 13.9276868039 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.109473103725364 @@ 4 2 -105.935679643152866 @@ 4 3 -105.931681909257975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5371 % Double Excitation Contribution (+/-): 0.5698 % / 2.8932 % ||T1||/||T2|| : 5.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.966032 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.060806 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.075133 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.070319 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.052432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.037218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2470 % Double Excitation Contribution (+/-): 1.8959 % / 2.8571 % ||T1||/||T2|| : 4.4765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.537045 | | 2 3 | 2 1 | 97 | | 0.385317 | | 3 2 | 1 1 | 65 | | 0.537045 | | 3 2 | 2 1 | 66 | | 0.385317 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.044278 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.044278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1064 % Double Excitation Contribution (+/-): 1.9538 % / 2.9398 % ||T1||/||T2|| : 4.4085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.553881 | | 2 3 | 2 1 | 97 | | -0.371279 | | 3 2 | 1 1 | 65 | | 0.553881 | | 3 2 | 2 1 | 66 | | 0.371279 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.044414 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.045784 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.044414 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.045784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 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= 0.511833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334052 9.090014 2 0.507878 13.820064 3 0.511880 13.928971 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.931634698337092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5482 % Double Excitation Contribution (+/-): 0.5682 % / 2.8836 % ||T1||/||T2|| : 5.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.966090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.060636 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.074946 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.070186 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.052383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2744 % Double Excitation Contribution (+/-): 1.8821 % / 2.8435 % ||T1||/||T2|| : 4.4901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.537120 | | 2 3 | 2 1 | 97 | | 0.385373 | | 3 2 | 1 1 | 65 | | 0.537120 | | 3 2 | 2 1 | 66 | | 0.385373 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.044089 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.044089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1347 % Double Excitation Contribution (+/-): 1.9395 % / 2.9257 % ||T1||/||T2|| : 4.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.553968 | | 2 3 | 2 1 | 97 | | -0.371328 | | 3 2 | 1 1 | 65 | | 0.553968 | | 3 2 | 2 1 | 66 | | 0.371328 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.044190 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.045588 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.044190 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.045588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044115 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= 0.507878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334066 9.090396 2 0.507902 13.820703 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.935613478889977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5542 % Double Excitation Contribution (+/-): 0.5673 % / 2.8785 % ||T1||/||T2|| : 5.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.966122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.060548 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.074848 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.070116 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.052355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2896 % Double Excitation Contribution (+/-): 1.8746 % / 2.8358 % ||T1||/||T2|| : 4.4977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.537148 | | 2 3 | 2 1 | 97 | | 0.385409 | | 3 2 | 1 1 | 65 | | 0.537148 | | 3 2 | 2 1 | 66 | | 0.385409 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.043984 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.043984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043407 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334258 9.095612 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334259 9.095655 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.109255810882715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7967 % Double Excitation Contribution (+/-): 0.5351 % / 2.6682 % ||T1||/||T2|| : 5.4971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.967313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.056779 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.070554 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.066946 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.051135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196771 Printed all double excitations greater than 0.035796 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.0441041558 Total MP2 energy: -106.4319383333 Total CC2 energy: -106.4382192956 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1466364 | 3.99018 | 32182.967 | 90.61 | | ^1A1 | 2 | 0.2085348 | 5.67452 | 45768.097 | 90.58 | | ^1A1 | 3 | 0.2400596 | 6.53235 | 52686.981 | 91.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1310714 | 3.56664 | 28766.854 | 98.34 | | ^3A1 | 2 | 0.2069874 | 5.63241 | 45428.489 | 97.15 | | ^3A1 | 3 | 0.2369668 | 6.44820 | 52008.207 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2041084 | 5.55407 | 44796.619 | 90.57 | | ^1B1 | 2 | 0.2744427 | 7.46796 | 60233.200 | 90.24 | | ^1B1 | 3 | 0.3122809 | 8.49760 | 68537.739 | 91.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2037816 | 5.54518 | 44724.882 | 97.07 | | ^3B1 | 2 | 0.2738966 | 7.45310 | 60113.348 | 96.91 | | ^3B1 | 3 | 0.3121292 | 8.49347 | 68504.440 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2041084 | 5.55407 | 44796.619 | 90.57 | | ^1B2 | 2 | 0.2744427 | 7.46796 | 60233.200 | 90.24 | | ^1B2 | 3 | 0.3122809 | 8.49760 | 68537.739 | 91.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2037816 | 5.54518 | 44724.882 | 97.07 | | ^3B2 | 2 | 0.2738966 | 7.45310 | 60113.348 | 96.91 | | ^3B2 | 3 | 0.3121292 | 8.49347 | 68504.440 | 97.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3062763 | 8.33420 | 67219.878 | 90.89 | | ^1A2 | 2 | 0.4748606 | 12.92162 | 104219.865 | 90.72 | | ^1A2 | 3 | 0.4761848 | 12.95765 | 104510.473 | 90.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3070927 | 8.35642 | 67399.063 | 97.01 | | ^3A2 | 2 | 0.4735649 | 12.88636 | 103935.486 | 96.18 | | ^3A2 | 3 | 0.4761403 | 12.95644 | 104500.722 | 96.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.2915829063 2 ^1A1 -106.2296845009 3 ^1A1 -106.1981597450 1 ^3A1 -106.3071478628 2 ^3A1 -106.2312318700 3 ^3A1 -106.2012524670 1 ^1B1 -106.2341108775 2 ^1B1 -106.1637766413 3 ^1B1 -106.1259383770 1 ^3B1 -106.2344377384 2 ^3B1 -106.1643227246 3 ^3B1 -106.1260900981 1 ^1B2 -106.2341108775 2 ^1B2 -106.1637766413 3 ^1B2 -106.1259383770 1 ^3B2 -106.2344377384 2 ^3B2 -106.1643227246 3 ^3B2 -106.1260900981 1 ^1A2 -106.1319429946 2 ^1A2 -105.9633586463 3 ^1A2 -105.9620345388 1 ^3A2 -106.1311265638 2 ^3A2 -105.9646543735 3 ^3A2 -105.9620789695 Total SCF energy: -106.0441041558 Total RSTAR energy: -106.4382192956 Total CCSD energy: -106.4319714783 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1701935 | 4.63120 | 37353.154 | 94.06 | | ^1A1 | 2 | 0.2390392 | 6.50459 | 52463.044 | 94.59 | | ^1A1 | 3 | 0.2746888 | 7.47466 | 60287.229 | 95.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1415818 | 3.85264 | 31073.620 | 98.86 | | ^3A1 | 2 | 0.2329556 | 6.33904 | 51127.846 | 98.44 | | ^3A1 | 3 | 0.2715304 | 7.38872 | 59594.041 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2326128 | 6.32972 | 51052.617 | 94.70 | | ^1B1 | 2 | 0.3065046 | 8.34041 | 67269.981 | 94.70 | | ^1B1 | 3 | 0.3399735 | 9.25115 | 74615.562 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2299222 | 6.25650 | 50462.092 | 98.41 | | ^3B1 | 2 | 0.3044219 | 8.28374 | 66812.888 | 98.38 | | ^3B1 | 3 | 0.3381648 | 9.20193 | 74218.587 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2326128 | 6.32972 | 51052.617 | 94.70 | | ^1B2 | 2 | 0.3065046 | 8.34041 | 67269.981 | 94.70 | | ^1B2 | 3 | 0.3399735 | 9.25115 | 74615.562 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2299222 | 6.25650 | 50462.092 | 98.41 | | ^3B2 | 2 | 0.3044219 | 8.28374 | 66812.888 | 98.38 | | ^3B2 | 3 | 0.3381648 | 9.20193 | 74218.587 | 98.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3353170 | 9.12444 | 73593.576 | 94.76 | | ^1A2 | 2 | 0.5173532 | 14.07790 | 113545.895 | 95.26 | | ^1A2 | 3 | 0.5191071 | 14.12562 | 113930.838 | 95.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3353772 | 9.12608 | 73606.783 | 98.35 | | ^3A2 | 2 | 0.5140539 | 13.98812 | 112821.798 | 98.33 | | ^3A2 | 3 | 0.5187634 | 14.11627 | 113855.400 | 98.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.2617779836 2 ^1A1 -106.1929322593 3 ^1A1 -106.1572826499 1 ^3A1 -106.2903896472 2 ^3A1 -106.1990158668 3 ^3A1 -106.1604410456 1 ^1B1 -106.1993586398 2 ^1B1 -106.1254668888 3 ^1B1 -106.0919979596 1 ^3B1 -106.2020492666 2 ^3B1 -106.1275495581 3 ^3B1 -106.0938067090 1 ^1B2 -106.1993586398 2 ^1B2 -106.1254668888 3 ^1B2 -106.0919979596 1 ^3B2 -106.2020492666 2 ^3B2 -106.1275495581 3 ^3B2 -106.0938067090 1 ^1A2 -106.0966544699 2 ^1A2 -105.9146183105 3 ^1A2 -105.9128643799 1 ^3A2 -106.0965942952 2 ^3A2 -105.9179175396 3 ^3A2 -105.9132080997 Total SCF energy: -106.0441041558 Total RSTAR energy: -106.4319714783 Total CC3 energy: -106.4435149971 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1663721 | 4.52721 | 36514.451 | 88.85 | | ^1A1 | 2 | 0.2369542 | 6.44785 | 52005.441 | 89.90 | | ^1A1 | 3 | 0.2731917 | 7.43392 | 59958.647 | 90.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1449749 | 3.94497 | 31818.303 | 98.27 | | ^3A1 | 2 | 0.2328901 | 6.33726 | 51113.474 | 97.04 | | ^3A1 | 3 | 0.2703225 | 7.35585 | 59328.921 | 96.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2312587 | 6.29287 | 50755.409 | 90.13 | | ^1B1 | 2 | 0.3049908 | 8.29922 | 66937.748 | 89.86 | | ^1B1 | 3 | 0.3385624 | 9.21275 | 74305.849 | 90.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2293978 | 6.24223 | 50346.999 | 96.99 | | ^3B1 | 2 | 0.3034980 | 8.25860 | 66610.112 | 96.83 | | ^3B1 | 3 | 0.3373894 | 9.18083 | 74048.405 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2312587 | 6.29287 | 50755.409 | 90.13 | | ^1B2 | 2 | 0.3049908 | 8.29922 | 66937.748 | 89.86 | | ^1B2 | 3 | 0.3385624 | 9.21275 | 74305.849 | 90.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2293978 | 6.24223 | 50346.999 | 96.99 | | ^3B2 | 2 | 0.3034980 | 8.25860 | 66610.112 | 96.83 | | ^3B2 | 3 | 0.3373894 | 9.18083 | 74048.405 | 96.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3339719 | 9.08784 | 73298.358 | 90.03 | | ^1A2 | 2 | 0.5104607 | 13.89034 | 112033.164 | 89.00 | | ^1A2 | 3 | 0.5122428 | 13.93884 | 112424.302 | 89.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3342592 | 9.09566 | 73361.411 | 96.80 | | ^3A2 | 2 | 0.5079015 | 13.82070 | 111471.497 | 95.29 | | ^3A2 | 3 | 0.5118803 | 13.92897 | 112344.739 | 95.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.2771429162 2 ^1A1 -106.2065607724 3 ^1A1 -106.1703232966 1 ^3A1 -106.2985401391 2 ^3A1 -106.2106248701 3 ^3A1 -106.1731925388 1 ^1B1 -106.2122563373 2 ^1B1 -106.1385241713 3 ^1B1 -106.1049526329 1 ^3B1 -106.2141171900 2 ^3B1 -106.1400169937 3 ^3B1 -106.1061256363 1 ^1B2 -106.2122563373 2 ^1B2 -106.1385241713 3 ^1B2 -106.1049526329 1 ^3B2 -106.2141171900 2 ^3B2 -106.1400169937 3 ^3B2 -106.1061256363 1 ^1A2 -106.1095431032 2 ^1A2 -105.9330543386 3 ^1A2 -105.9312721822 1 ^3A2 -106.1092558109 2 ^3A2 -105.9356134789 3 ^3A2 -105.9316346983 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 50699.417 12785.425 Date and time (Linux) : Thu Jan 23 11:03:42 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 5 minutes 6 seconds Total wall time used in DALTON: 3 hours 33 minutes 7 seconds Date and time (Linux) : Thu Jan 23 11:03:42 2020 Host name : nazare013.cluster