************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:03:05 2020 Host name : nazare077.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 4.12 seconds Total CPU time used in HERMIT: 4.41 seconds Total wall time used in HERMIT: 1.12 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) : Wed Jan 22 21:03:07 2020 Host name : nazare077.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 -Implicit frozen core calculation -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 1.14 seconds WALL time used in FORMSUP is 0.56 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 : 2.556 0.913 .-----------------------------------. | --- 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) : Wed Jan 22 21:03:07 2020 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 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 : 2.65 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 21:03:07 2020 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1902 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.7125 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -106.3360249249119249 Iter. 1: Coupled cluster CC2 energy : -106.3358239109914649 Iter. 2: Coupled cluster CC2 energy : -106.3393601400375701 Iter. 3: Coupled cluster CC2 energy : -106.3409946619330810 Iter. 4: Coupled cluster CC2 energy : -106.3411670774461442 Iter. 5: Coupled cluster CC2 energy : -106.3411609566290963 Iter. 6: Coupled cluster CC2 energy : -106.3412715699446380 Iter. 7: Coupled cluster CC2 energy : -106.3412910052471716 Iter. 8: Coupled cluster CC2 energy : -106.3412846026096901 Iter. 9: Coupled cluster CC2 energy : -106.3412843018539888 Iter. 10: Coupled cluster CC2 energy : -106.3412837041268091 Iter. 11: Coupled cluster CC2 energy : -106.3412833664115169 Iter. 12: Coupled cluster CC2 energy : -106.3412834913827254 Iter. 13: Coupled cluster CC2 energy : -106.3412834354902259 Iter. 14: Coupled cluster CC2 energy : -106.3412833492085099 Iter. 15: Coupled cluster CC2 energy : -106.3412833352740989 Iter. 16: Coupled cluster CC2 energy : -106.3412833441653333 CC2 energy converged to within 0.10D-07 is -106.341283344165 Final 2-norm of the CC vector function: 1.17713034D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0441041558 Total MP2 energy: -106.3360249249 Total CC2 energy: -106.3412833442 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525528068 4.1511730385 2 0.2148340486 5.8459318369 3 0.2465647520 6.7093681988 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.188730537350779 @@ 1 2 -106.126449295598448 @@ 1 3 -106.094718592183824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9851 % Double Excitation Contribution : 9.0149 % ||T1||/||T2|| : 3.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.700109 | | 1 1 | 3 2 | 59 | | 0.573424 | | 1 1 | 7 2 | 63 | | -0.207786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.081926 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.152350 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.092458 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.069494 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.076987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190772 Printed all double excitations greater than 0.060050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9027 % Double Excitation Contribution : 9.0973 % ||T1||/||T2|| : 3.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.826236 | | 1 1 | 4 2 | 60 | | -0.428383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.104582 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.109334 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.100433 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.077314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7145 % Double Excitation Contribution : 8.2855 % ||T1||/||T2|| : 3.3271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.632849 | | 1 1 | 3 2 | 59 | | -0.605256 | | 1 1 | 6 2 | 62 | | 0.240945 | | 1 1 | 7 2 | 63 | | 0.252492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.094725 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.062801 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.063573 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.082182 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.097564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191535 Printed all double excitations greater than 0.057569 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1365694211 3.7162429897 2 0.2132440494 5.8026657575 3 0.2434367387 6.6242506279 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.204713923034930 @@ 1 2 -106.128039294811245 @@ 1 3 -106.097846605453583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3984 % Double Excitation Contribution (+/-): 0.4657 % / 1.1359 % ||T1||/||T2|| : 7.8382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.671118 | | 1 1 | 3 2 | 59 | | 0.622543 | | 1 1 | 7 2 | 63 | | -0.298591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.027506 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.027871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2659 % Double Excitation Contribution (+/-): 0.5999 % / 2.1342 % ||T1||/||T2|| : 5.9645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.839862 | | 1 1 | 4 2 | 60 | | -0.453349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.049484 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.057034 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.047922 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8019 % Double Excitation Contribution (+/-): 0.6471 % / 2.5510 % ||T1||/||T2|| : 5.5017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.709824 | | 1 1 | 3 2 | 59 | | -0.563367 | | 1 1 | 6 2 | 62 | | 0.211561 | | 1 1 | 7 2 | 63 | | 0.280203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.091016 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.060210 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.035954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035766 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2105748880 5.7300341824 2 0.2810510021 7.6477868021 3 0.3185054529 8.6669742523 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.130708456163859 @@ 2 2 -106.060232342015624 @@ 2 3 -106.022777891249618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9249 % Double Excitation Contribution : 9.0751 % ||T1||/||T2|| : 3.1653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.809470 | | 2 1 | 2 2 | 33 | | 0.469733 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.105318 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.116345 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.097003 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.073729 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.064258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.190709 Printed all double excitations greater than 0.060250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5899 % Double Excitation Contribution : 9.4101 % ||T1||/||T2|| : 3.1027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.472529 | | 2 1 | 2 2 | 33 | | 0.774707 | | 2 1 | 4 2 | 35 | | 0.258081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.093513 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067675 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.066927 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.069763 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.096317 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.113694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.190357 Printed all double excitations greater than 0.061352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3601 % Double Excitation Contribution : 8.6399 % ||T1||/||T2|| : 3.2518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.932533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.106657 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.119567 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105727 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.083865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191165 Printed all double excitations greater than 0.058788 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2102184141 5.7203340348 2 0.2805072352 7.6329901512 3 0.3183557406 8.6629003735 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.131064930037482 @@ 2 2 -106.060776108945191 @@ 2 3 -106.022927603543451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution (+/-): 0.5799 % / 2.2343 % ||T1||/||T2|| : 5.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.830645 | | 2 1 | 2 2 | 33 | | 0.490216 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.050508 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.057335 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.049669 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.038003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0276 % Double Excitation Contribution (+/-): 0.6088 % / 2.3637 % ||T1||/||T2|| : 5.7134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.497345 | | 2 1 | 2 2 | 33 | | 0.795560 | | 2 1 | 4 2 | 35 | | 0.277433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.045029 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.035225 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.036072 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040191 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.046498 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.051241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2586 % Double Excitation Contribution (+/-): 0.5817 % / 2.1597 % ||T1||/||T2|| : 5.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.962809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052751 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.059646 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.052734 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.042399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.033115 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2105748880 5.7300341824 2 0.2810510021 7.6477868021 3 0.3185054529 8.6669742523 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.130708456163859 @@ 3 2 -106.060232342015667 @@ 3 3 -106.022777891249717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9249 % Double Excitation Contribution : 9.0751 % ||T1||/||T2|| : 3.1653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.809470 | | 3 1 | 2 2 | 33 | | 0.469733 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.105318 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.116345 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.097003 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.073729 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.064258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.190709 Printed all double excitations greater than 0.060250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5899 % Double Excitation Contribution : 9.4101 % ||T1||/||T2|| : 3.1027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.472529 | | 3 1 | 2 2 | 33 | | 0.774707 | | 3 1 | 4 2 | 35 | | 0.258081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.093513 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067675 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.066927 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.069763 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.096317 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.113694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.190357 Printed all double excitations greater than 0.061352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3601 % Double Excitation Contribution : 8.6399 % ||T1||/||T2|| : 3.2518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.932533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.106657 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.119567 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105727 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.083865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191165 Printed all double excitations greater than 0.058788 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2102184141 5.7203340348 2 0.2805072352 7.6329901512 3 0.3183557406 8.6629003735 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.131064930037482 @@ 3 2 -106.060776108945220 @@ 3 3 -106.022927603543536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution (+/-): 0.5799 % / 2.2343 % ||T1||/||T2|| : 5.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.830645 | | 3 1 | 2 2 | 33 | | 0.490216 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.050508 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.057335 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.049669 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.038003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0276 % Double Excitation Contribution (+/-): 0.6088 % / 2.3637 % ||T1||/||T2|| : 5.7134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.497345 | | 3 1 | 2 2 | 33 | | 0.795560 | | 3 1 | 4 2 | 35 | | 0.277433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.045029 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.035225 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.036072 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040191 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.046498 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.051241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2586 % Double Excitation Contribution (+/-): 0.5817 % / 2.1597 % ||T1||/||T2|| : 5.9563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.962809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052751 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.059646 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.052734 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.042399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.033115 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3127100536 8.5092734160 2 0.4760540950 12.9540908846 3 0.4773528896 12.9894328824 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.028573290522857 @@ 4 2 -105.865229249136604 @@ 4 3 -105.863930454575680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2228 % Double Excitation Contribution : 8.7772 % ||T1||/||T2|| : 3.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.942434 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.113100 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.127967 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.107450 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.082234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0285 % Double Excitation Contribution : 8.9715 % ||T1||/||T2|| : 3.1853 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 | 64 | | 0.582548 | | 2 3 | 2 1 | 65 | | 0.314941 | | 3 2 | 1 1 | 33 | | 0.582548 | | 3 2 | 2 1 | 34 | | 0.314941 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.066898 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.076106 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.065438 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.066898 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.076106 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.065438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.190818 Printed all double excitations greater than 0.059905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0910 % Double Excitation Contribution : 8.9090 % ||T1||/||T2|| : 3.1976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.586314 | | 2 3 | 2 1 | 65 | | -0.309811 | | 3 2 | 1 1 | 33 | | 0.586314 | | 3 2 | 2 1 | 34 | | 0.309811 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.067476 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.076747 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.065970 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.067476 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.076747 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.065970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.190883 Printed all double excitations greater than 0.059696 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3135108993 8.5310655354 2 0.4747137526 12.9176183129 3 0.4773278894 12.9887525925 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.027772444844771 @@ 4 2 -105.866569591524126 @@ 4 3 -105.863955454767179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1239 % Double Excitation Contribution (+/-): 0.6157 % / 2.2604 % ||T1||/||T2|| : 5.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.972768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.055979 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.063807 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.055610 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.042872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3323 % Double Excitation Contribution (+/-): 1.3884 % / 2.2793 % ||T1||/||T2|| : 5.1249 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 | 64 | | 0.590588 | | 2 3 | 2 1 | 65 | | 0.333257 | | 3 2 | 1 1 | 33 | | 0.590588 | | 3 2 | 2 1 | 34 | | 0.333257 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.038471 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.038471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2200 % Double Excitation Contribution (+/-): 1.4299 % / 2.3500 % ||T1||/||T2|| : 5.0453 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 | 64 | | -0.602479 | | 2 3 | 2 1 | 65 | | -0.318414 | | 3 2 | 1 1 | 33 | | 0.602479 | | 3 2 | 2 1 | 34 | | 0.318414 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.039427 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.039427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038884 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -106.3412833441653333 Iter. 1: Coupled cluster CCSD energy : -106.3277392021219612 Iter. 2: Coupled cluster CCSD energy : -106.3306961243571465 Iter. 3: Coupled cluster CCSD energy : -106.3325299450073089 Iter. 4: Coupled cluster CCSD energy : -106.3322016023404331 Iter. 5: Coupled cluster CCSD energy : -106.3319578611798732 Iter. 6: Coupled cluster CCSD energy : -106.3319306370955388 Iter. 7: Coupled cluster CCSD energy : -106.3319211085758411 Iter. 8: Coupled cluster CCSD energy : -106.3319181876470623 Iter. 9: Coupled cluster CCSD energy : -106.3319219478037922 Iter. 10: Coupled cluster CCSD energy : -106.3319213397756613 Iter. 11: Coupled cluster CCSD energy : -106.3319213469676328 CCSD energy converged to within 0.10D-07 is -106.331921346968 Final 2-norm of the CC vector function: 1.66597051D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0441041558 Total RSTAR energy: -106.3412833442 Total CCSD energy: -106.3319213470 +--------------------------------------------+ ! 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: 37954 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 0.1730341234 4.7084980138 2 0.2419370102 6.5834409403 3 0.2776482826 7.5551940926 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.158887223548561 @@ 1 2 -106.089984336727241 @@ 1 3 -106.054273064386464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9560 % Double Excitation Contribution : 6.0440 % ||T1||/||T2|| : 3.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.669474 | | 1 1 | 3 2 | 59 | | 0.601397 | | 1 1 | 7 2 | 63 | | -0.246247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.101648 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.077848 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.055008 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.054233 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.076787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.193862 Printed all double excitations greater than 0.049169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5152 % Double Excitation Contribution : 5.4848 % ||T1||/||T2|| : 4.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.813089 | | 1 1 | 4 2 | 60 | | -0.473693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.055449 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.067594 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.075042 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.069001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0833 % Double Excitation Contribution : 4.9167 % ||T1||/||T2|| : 4.3976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.698150 | | 1 1 | 3 2 | 59 | | -0.543258 | | 1 1 | 6 2 | 62 | | 0.252466 | | 1 1 | 7 2 | 63 | | 0.270322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.049002 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.046855 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.058161 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.047175 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.072084 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.044980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195021 Printed all double excitations greater than 0.044347 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 0.1448851258 3.9425248256 2 0.2359446028 6.4203792403 3 0.2744669838 7.4686265489 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.187036221126462 @@ 1 2 -106.095976744120961 @@ 1 3 -106.057454363176845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8693 % Double Excitation Contribution (+/-): 0.2682 % / 0.8625 % ||T1||/||T2|| : 9.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.631848 | | 1 1 | 3 2 | 59 | | 0.637933 | | 1 1 | 7 2 | 63 | | -0.338558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.022817 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.021530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4365 % Double Excitation Contribution (+/-): 0.2850 % / 1.2785 % ||T1||/||T2|| : 7.9347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.791967 | | 1 1 | 4 2 | 60 | | -0.506451 | | 1 1 | 6 2 | 62 | | -0.204103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.025965 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.034200 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.034063 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.032324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3470 % Double Excitation Contribution (+/-): 0.2859 % / 1.3671 % ||T1||/||T2|| : 7.7134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.759160 | | 1 1 | 3 2 | 59 | | -0.492449 | | 1 1 | 6 2 | 62 | | 0.220961 | | 1 1 | 7 2 | 63 | | 0.293572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.050513 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.044968 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.033260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025714 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2357898159 6.4161672739 2 0.3097060425 8.4275301134 3 0.3429055456 9.3309345504 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.096131531043682 @@ 2 2 -106.022215304510510 @@ 2 3 -105.989015801318359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6279 % Double Excitation Contribution : 5.3721 % ||T1||/||T2|| : 4.1970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.777777 | | 2 1 | 2 2 | 33 | | 0.532598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.049126 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.054014 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.068792 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.070777 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.063908 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.049377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6250 % Double Excitation Contribution : 5.3750 % ||T1||/||T2|| : 4.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.553958 | | 2 1 | 2 2 | 33 | | 0.733495 | | 2 1 | 4 2 | 35 | | 0.286788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.068290 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.059411 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.046643 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.049542 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.046720 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.051368 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.067384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194551 Printed all double excitations greater than 0.046368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6415 % Double Excitation Contribution : 5.3585 % ||T1||/||T2|| : 4.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.940705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.063102 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.080265 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.084710 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.078505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046297 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2332142611 6.3460828621 2 0.3076713249 8.3721626320 3 0.3411484055 9.2831203346 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.098707085865740 @@ 2 2 -106.024250022076544 @@ 2 3 -105.990772941470496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4066 % Double Excitation Contribution (+/-): 0.2686 % / 1.3248 % ||T1||/||T2|| : 7.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.774390 | | 2 1 | 2 2 | 33 | | 0.559100 | | 2 1 | 4 2 | 35 | | 0.207798 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.025968 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.033389 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.034888 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3711 % Double Excitation Contribution (+/-): 0.2802 % / 1.3487 % ||T1||/||T2|| : 7.7712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.588163 | | 2 1 | 2 2 | 33 | | 0.724419 | | 2 1 | 4 2 | 35 | | 0.304378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032323 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029343 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.025760 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.026871 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.031025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3805 % Double Excitation Contribution (+/-): 0.2798 % / 1.3397 % ||T1||/||T2|| : 7.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.956268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.031410 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.040041 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.042030 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.039190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025452 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2357898159 6.4161672739 2 0.3097060425 8.4275301134 3 0.3429055456 9.3309345504 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.096131531043682 @@ 3 2 -106.022215304510482 @@ 3 3 -105.989015801318288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6279 % Double Excitation Contribution : 5.3721 % ||T1||/||T2|| : 4.1970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.777777 | | 3 1 | 2 2 | 33 | | 0.532598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.049126 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.054014 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.068792 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.070777 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.063908 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.049377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6250 % Double Excitation Contribution : 5.3750 % ||T1||/||T2|| : 4.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.553958 | | 3 1 | 2 2 | 33 | | 0.733495 | | 3 1 | 4 2 | 35 | | 0.286788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.068290 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.059411 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.046643 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.049542 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.046720 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.051368 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.067384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194551 Printed all double excitations greater than 0.046368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6415 % Double Excitation Contribution : 5.3585 % ||T1||/||T2|| : 4.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.940705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.063102 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.080265 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.084710 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.078505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046297 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2332142611 6.3460828621 2 0.3076713249 8.3721626320 3 0.3411484055 9.2831203346 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.098707085865740 @@ 3 2 -106.024250022076529 @@ 3 3 -105.990772941470425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4066 % Double Excitation Contribution (+/-): 0.2686 % / 1.3248 % ||T1||/||T2|| : 7.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.774390 | | 3 1 | 2 2 | 33 | | 0.559100 | | 3 1 | 4 2 | 35 | | 0.207798 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.025968 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.033389 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.034888 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3711 % Double Excitation Contribution (+/-): 0.2802 % / 1.3487 % ||T1||/||T2|| : 7.7712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.588163 | | 3 1 | 2 2 | 33 | | 0.724419 | | 3 1 | 4 2 | 35 | | 0.304378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032323 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.029343 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.025760 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.026871 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.031025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3805 % Double Excitation Contribution (+/-): 0.2798 % / 1.3397 % ||T1||/||T2|| : 7.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.956268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.031410 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.040041 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.042030 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.039190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025452 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.3383653476 9.2073894769 2 0.5160873592 14.0434514182 3 0.5178368913 14.0910586082 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.993555999368454 @@ 4 2 -105.815833987728709 @@ 4 3 -105.814084455634315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6887 % Double Excitation Contribution : 5.3113 % ||T1||/||T2|| : 4.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.956823 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.065021 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.083229 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.085818 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.077792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194616 Printed all double excitations greater than 0.046093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2176 % Double Excitation Contribution : 4.7824 % ||T1||/||T2|| : 4.4621 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 | 64 | | 0.547624 | | 2 3 | 2 1 | 65 | | 0.375723 | | 3 2 | 1 1 | 33 | | 0.547624 | | 3 2 | 2 1 | 34 | | 0.375723 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009426 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009366 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009366 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.009426 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011996 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019999 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016541 | | 4 1 1 1 | 11 5 1 2 | 11 61 | 23607 | 0.009076 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012661 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014528 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.009339 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.019867 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013030 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.009737 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.008835 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.019932 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.013836 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028132 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.022583 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.023605 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021455 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.015849 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012540 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.014670 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016819 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014236 | | 3 1 2 1 | 8 7 1 2 | 40 63 | 23824 | -0.010928 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012716 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.016621 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.029732 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.009029 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.038067 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.039230 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035134 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.016678 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.011564 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022781 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.018473 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.018487 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.017045 | | 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | -0.012251 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009808 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.020276 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.026493 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.026844 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.023078 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013155 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011186 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.011937 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013659 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011382 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.029732 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.009029 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.038067 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.039230 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.008835 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.019932 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.013836 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028132 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.022583 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.023605 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021455 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.015849 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012540 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.020276 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.026493 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.026844 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.023078 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013155 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011186 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.014528 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.009339 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.019867 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.014670 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.016819 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014236 | | 4 2 1 2 | 13 9 1 1 | 13 121 | 29249 | -0.010928 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.035134 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019999 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.016541 | | 3 2 2 2 | 15 6 1 1 | 47 118 | 29001 | 0.009076 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012661 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011996 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013030 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.009737 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.016678 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.011564 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.022781 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.018473 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018487 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017045 | | 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.012251 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009808 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.012716 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.016621 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.011937 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013659 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.011382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.008747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3471 % Double Excitation Contribution : 4.6529 % ||T1||/||T2|| : 4.5268 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 | 64 | | -0.552195 | | 2 3 | 2 1 | 65 | | -0.371592 | | 3 2 | 1 1 | 33 | | 0.552195 | | 3 2 | 2 1 | 34 | | 0.371592 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009523 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009523 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.009523 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.009523 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012072 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020164 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.016669 | | 4 1 1 1 | 11 5 1 2 | 11 61 | 23607 | 0.009145 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012758 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.012180 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018823 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013124 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.009810 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.019193 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.013642 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028013 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.022645 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.023658 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021561 | | 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.015921 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012614 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.014197 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016331 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013914 | | 3 1 2 1 | 8 7 1 2 | 40 63 | 23824 | -0.010678 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.012180 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.016164 | | 3 1 2 1 | 7 10 1 2 | 39 66 | 24105 | -0.008730 | | 3 1 2 1 | 11 10 1 2 | 43 66 | 24109 | 0.008630 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.030000 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.009105 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.038410 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.039576 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.035424 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.016651 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.011575 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022868 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.018588 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.018628 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.017193 | | 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | -0.012369 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009906 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.020119 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.026301 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.026621 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.022820 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013006 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.011048 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.011731 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013485 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011278 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.030000 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.009105 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.038410 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.039576 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.019193 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.013642 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.028013 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.022645 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.023658 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021561 | | 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | 0.015921 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012614 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.020119 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.026301 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.026621 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.022820 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013006 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.011048 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.012180 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.018823 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.014197 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016331 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013914 | | 4 2 1 2 | 13 9 1 1 | 13 121 | 29249 | 0.010678 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.035424 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020164 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.016669 | | 3 2 2 2 | 15 6 1 1 | 47 118 | 29001 | -0.009145 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012758 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012072 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013124 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.009810 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.016651 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.011575 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022868 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.018588 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.018628 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017193 | | 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | 0.012369 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009906 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.012180 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.016164 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.011731 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013485 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011278 | | 2 2 3 2 | 12 11 1 1 | 75 123 | 29499 | 0.008730 | | 2 2 3 2 | 16 11 1 1 | 79 123 | 29503 | -0.008630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.008628 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.3384332365 9.2092368288 2 0.5128690671 13.9558772344 3 0.5175093527 14.0821458285 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.993488110430292 @@ 4 2 -105.819052279862035 @@ 4 3 -105.814411994271978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3451 % Double Excitation Contribution (+/-): 0.2923 % / 1.3626 % ||T1||/||T2|| : 7.7089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.975214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.032615 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.041874 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.043621 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.039653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3150 % Double Excitation Contribution (+/-): 0.5144 % / 1.1705 % ||T1||/||T2|| : 7.6386 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 | 64 | | 0.539628 | | 2 3 | 2 1 | 65 | | 0.393887 | | 3 2 | 1 1 | 33 | | 0.539628 | | 3 2 | 2 1 | 34 | | 0.393887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005902 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008283 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009858 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006817 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008157 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005334 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006239 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006286 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009853 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006415 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.009298 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.006621 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013652 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.011052 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011581 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010555 | | 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | 0.007809 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006184 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.007530 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008667 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007432 | | 3 1 2 1 | 8 7 1 2 | 40 63 | (-) 23824 | 0.005731 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005342 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008021 | | 3 1 2 1 | 7 10 1 2 | 39 66 | (-) 24105 | 0.005423 | | 3 1 2 1 | 11 10 1 2 | 43 66 | (-) 24109 | -0.005260 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.012449 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.014785 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.015864 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.018904 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016385 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.019417 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.014788 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017331 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.007571 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.005459 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008762 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010963 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.007601 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.009007 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007432 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009039 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007042 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008369 | | 2 1 3 1 | 22 5 1 2 | 85 61 | (-) 23681 | 0.006025 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008416 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010935 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.011131 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.014229 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011628 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014287 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010248 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.012165 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.005792 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006918 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.005885 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.006039 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005579 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006956 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005898 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.012449 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.014785 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.015864 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.018904 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016385 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.019417 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.009298 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.006621 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013652 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.011052 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011581 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010555 | | 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.007809 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006184 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.008416 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.010935 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.011131 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.014229 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.011628 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014287 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010248 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.012165 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.005792 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006918 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005885 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006286 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009853 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.007530 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008667 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007432 | | 4 2 1 2 | 13 9 1 1 | 13 121 | (-) 29249 | 0.005731 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.014788 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017331 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008283 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009858 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006817 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008157 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.005334 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.006239 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008762 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005342 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007042 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005902 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006415 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.007571 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.005459 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010963 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.009007 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009039 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008369 | | 2 2 3 2 | 27 6 1 1 | 90 118 | (-) 29044 | 0.006025 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008021 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.006039 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006956 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.005898 | | 2 2 3 2 | 12 11 1 1 | 75 123 | (-) 29499 | 0.005423 | | 2 2 3 2 | 16 11 1 1 | 79 123 | (-) 29503 | -0.005260 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.007601 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007432 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.005579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.005192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2633 % Double Excitation Contribution (+/-): 0.5258 % / 1.2109 % ||T1||/||T2|| : 7.5221 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 | 64 | | -0.559081 | | 2 3 | 2 1 | 65 | | -0.378531 | | 3 2 | 1 1 | 33 | | 0.559081 | | 3 2 | 2 1 | 34 | | 0.378531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006124 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008580 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010212 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007057 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008447 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005526 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006464 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007139 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009884 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006649 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.010102 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.007026 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.014316 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.011515 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.012048 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010961 | | 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | 0.008103 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006415 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.007369 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008467 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007195 | | 3 1 2 1 | 8 7 1 2 | 40 63 | (-) 23824 | 0.005548 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005441 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007846 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.012904 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.015285 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016445 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.019535 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.016979 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.020074 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.015314 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.017944 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.007935 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.005706 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009306 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011398 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.008046 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.009349 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007848 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009340 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007419 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008651 | | 2 1 3 1 | 22 5 1 2 | 85 61 | (-) 23681 | 0.006212 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.008026 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010448 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.010660 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.013594 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011144 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.013648 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009794 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011647 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.005544 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006631 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.005647 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.005813 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005666 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006679 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005626 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.012904 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.015285 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.016445 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.019535 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.016979 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.020074 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010102 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.007026 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014316 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.011515 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012048 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010961 | | 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | -0.008103 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006415 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.008026 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.010448 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.010660 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.013594 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011144 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013648 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009794 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011647 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005544 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006631 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | -0.005647 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.007139 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009884 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.007369 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008467 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007195 | | 4 2 1 2 | 13 9 1 1 | 13 121 | (-) 29249 | -0.005548 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.015314 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.017944 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008580 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010212 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007057 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.008447 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005526 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006464 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009306 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005441 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007419 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006124 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006649 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007935 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.005706 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011398 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.009349 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009340 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008651 | | 2 2 3 2 | 27 6 1 1 | 90 118 | (-) 29044 | -0.006212 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007846 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.005813 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006679 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005626 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.008046 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007848 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.005271 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -106.3319213469676328 Iter. 1: Coupled cluster CC3 energy : -106.3423772118288895 Iter. 2: Coupled cluster CC3 energy : -106.3416998218870333 Iter. 3: Coupled cluster CC3 energy : -106.3418383309850412 Iter. 4: Coupled cluster CC3 energy : -106.3419386258822215 Iter. 5: Coupled cluster CC3 energy : -106.3419649572965966 Iter. 6: Coupled cluster CC3 energy : -106.3419574108250742 Iter. 7: Coupled cluster CC3 energy : -106.3419634355292658 Iter. 8: Coupled cluster CC3 energy : -106.3419660243507678 Iter. 9: Coupled cluster CC3 energy : -106.3419651412542919 Iter. 10: Coupled cluster CC3 energy : -106.3419653286040329 Iter. 11: Coupled cluster CC3 energy : -106.3419653467837378 Iter. 12: Coupled cluster CC3 energy : -106.3419653135480445 Iter. 13: Coupled cluster CC3 energy : -106.3419653330010561 Iter. 14: Coupled cluster CC3 energy : -106.3419653451778970 Iter. 15: Coupled cluster CC3 energy : -106.3419653466032031 CC3 energy converged to within 0.10D-07 is -106.341965346603 Final 2-norm of the CC vector function: 7.99072148D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0441041558 Total RSTAR energy: -106.3319213470 Total CC3 energy: -106.3419653466 +--------------------------------------------+ ! 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: 37954 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= 0.277648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1691047695 4.6015748535 2 0.2399373818 6.5290282829 3 0.2762337207 7.5167019058 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.172860577142032 @@ 1 2 -106.102027964789499 @@ 1 3 -106.065731625899005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8291 % Double Excitation Contribution : 11.1709 % ||T1||/||T2|| : 2.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.649714 | | 1 1 | 3 2 | 59 | | 0.587400 | | 1 1 | 7 2 | 63 | | -0.241614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.075694 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.161691 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.115131 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.067773 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.084053 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.110802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.188498 Printed all double excitations greater than 0.066846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1055 % Double Excitation Contribution : 9.8945 % ||T1||/||T2|| : 3.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.789409 | | 1 1 | 4 2 | 60 | | -0.468962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.091866 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.109415 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.111286 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.086976 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.063743 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.065963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.189848 Printed all double excitations greater than 0.062911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2717 % Double Excitation Contribution : 8.7283 % ||T1||/||T2|| : 3.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.683391 | | 1 1 | 3 2 | 59 | | -0.531667 | | 1 1 | 6 2 | 62 | | 0.247691 | | 1 1 | 7 2 | 63 | | 0.266682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.083519 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.072014 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.075594 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.074780 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.107295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191072 Printed all double excitations greater than 0.059087 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= 0.276234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169109 4.601689 2 0.239940 6.529093 3 0.276236 7.516763 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.065729385419843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8292 % Double Excitation Contribution : 11.1708 % ||T1||/||T2|| : 2.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.649711 | | 1 1 | 3 2 | 59 | | 0.587401 | | 1 1 | 7 2 | 63 | | -0.241618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.075687 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.161687 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.115126 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.067770 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.084057 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.110809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.188498 Printed all double excitations greater than 0.066845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1055 % Double Excitation Contribution : 9.8945 % ||T1||/||T2|| : 3.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.789409 | | 1 1 | 4 2 | 60 | | -0.468962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.091866 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.109415 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.111286 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.086976 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.063743 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.065963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.189848 Printed all double excitations greater than 0.062911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2756 % Double Excitation Contribution : 8.7244 % ||T1||/||T2|| : 3.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.683420 | | 1 1 | 3 2 | 59 | | -0.531677 | | 1 1 | 6 2 | 62 | | 0.247686 | | 1 1 | 7 2 | 63 | | 0.266670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.083478 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.071991 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.075583 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.074754 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.107260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191077 Printed all double excitations greater than 0.059074 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= 0.239940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169195 4.604036 2 0.239986 6.530342 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.101979672435036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9800 % Double Excitation Contribution : 11.0200 % ||T1||/||T2|| : 2.8416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.650281 | | 1 1 | 3 2 | 59 | | 0.587851 | | 1 1 | 7 2 | 63 | | -0.241814 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.074852 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.160040 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.114201 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.067543 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.083273 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.110003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.188658 Printed all double excitations greater than 0.066393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2295 % Double Excitation Contribution : 9.7705 % ||T1||/||T2|| : 3.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.790016 | | 1 1 | 4 2 | 60 | | -0.469182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.090814 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.108247 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.110391 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.086649 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.063150 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.065507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062515 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169349 4.608227 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169349 4.608219 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 -106.172616426595710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2403 % Double Excitation Contribution : 10.7597 % ||T1||/||T2|| : 2.8799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.651140 | | 1 1 | 3 2 | 59 | | 0.588668 | | 1 1 | 7 2 | 63 | | -0.242246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.073376 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.157159 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.112579 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.067122 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.081921 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.108618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.188934 Printed all double excitations greater than 0.065604 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.274467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1481239250 4.0306570327 2 0.2357965508 6.4163505383 3 0.2733232980 7.4375052749 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.193841421645359 @@ 1 2 -106.106168795835814 @@ 1 3 -106.068642048622934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2888 % Double Excitation Contribution (+/-): 0.4168 % / 1.2944 % ||T1||/||T2|| : 7.5788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.632678 | | 1 1 | 3 2 | 59 | | 0.634450 | | 1 1 | 7 2 | 63 | | -0.335322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.026515 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029596 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1120 % Double Excitation Contribution (+/-): 0.4922 % / 2.3958 % ||T1||/||T2|| : 5.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.790515 | | 1 1 | 4 2 | 60 | | -0.502178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.044802 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.057247 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.052618 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.042096 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.034399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8539 % Double Excitation Contribution (+/-): 0.5162 % / 2.6299 % ||T1||/||T2|| : 5.5485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.747747 | | 1 1 | 3 2 | 59 | | -0.495369 | | 1 1 | 6 2 | 62 | | 0.222312 | | 1 1 | 7 2 | 63 | | 0.293414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.084449 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.070195 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.043309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035474 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= 0.273323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148117 4.030474 2 0.235788 6.416113 3 0.273314 7.437252 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.068651360402569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2888 % Double Excitation Contribution (+/-): 0.4168 % / 1.2944 % ||T1||/||T2|| : 7.5788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.632684 | | 1 1 | 3 2 | 59 | | 0.634447 | | 1 1 | 7 2 | 63 | | -0.335319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.026515 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029596 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1120 % Double Excitation Contribution (+/-): 0.4922 % / 2.3958 % ||T1||/||T2|| : 5.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.790515 | | 1 1 | 4 2 | 60 | | -0.502178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.044802 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.057247 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.052618 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.042096 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.034399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8539 % Double Excitation Contribution (+/-): 0.5162 % / 2.6299 % ||T1||/||T2|| : 5.5485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.747740 | | 1 1 | 3 2 | 59 | | -0.495376 | | 1 1 | 6 2 | 62 | | 0.222313 | | 1 1 | 7 2 | 63 | | 0.293418 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.084449 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.070194 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.043309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035474 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= 0.235788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148064 4.029035 2 0.235804 6.416545 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.106161666100277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3020 % Double Excitation Contribution (+/-): 0.4133 % / 1.2846 % ||T1||/||T2|| : 7.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.632762 | | 1 1 | 3 2 | 59 | | 0.634469 | | 1 1 | 7 2 | 63 | | -0.335302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.026307 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029467 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1515 % Double Excitation Contribution (+/-): 0.4866 % / 2.3619 % ||T1||/||T2|| : 5.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.790694 | | 1 1 | 4 2 | 60 | | -0.502207 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.044237 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.056576 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.052133 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.041903 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.034031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.197131 Printed all double excitations greater than 0.033755 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147932 4.025433 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147931 4.025414 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 -106.194034085673238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3303 % Double Excitation Contribution (+/-): 0.4060 % / 1.2637 % ||T1||/||T2|| : 7.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.632827 | | 1 1 | 3 2 | 59 | | 0.634574 | | 1 1 | 7 2 | 63 | | -0.335369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029177 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.027069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025843 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.342906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2343289841 6.3764160171 2 0.3081998174 8.3865436453 3 0.3415528205 9.2941250253 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.107636362530101 @@ 2 2 -106.033765529181792 @@ 2 3 -106.000412526150512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1028 % Double Excitation Contribution : 9.8972 % ||T1||/||T2|| : 3.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.756870 | | 2 1 | 2 2 | 33 | | 0.522695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.072073 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.090652 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.112942 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.107702 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.081758 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.076661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.189845 Printed all double excitations greater than 0.062920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1006 % Double Excitation Contribution : 9.8994 % ||T1||/||T2|| : 3.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.540532 | | 2 1 | 2 2 | 33 | | 0.713793 | | 2 1 | 4 2 | 35 | | 0.281827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099746 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074563 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.065008 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.080176 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.077659 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.083084 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.105219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.189843 Printed all double excitations greater than 0.062927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4575 % Double Excitation Contribution : 9.5425 % ||T1||/||T2|| : 3.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.918831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.102336 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.127110 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.124064 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.098347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.190218 Printed all double excitations greater than 0.061782 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= 0.341553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234332 6.376502 2 0.308203 8.386619 3 0.341555 9.294176 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 -106.000410666709996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1028 % Double Excitation Contribution : 9.8972 % ||T1||/||T2|| : 3.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.756867 | | 2 1 | 2 2 | 33 | | 0.522698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.072073 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.090652 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.112941 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.107702 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.081757 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.076662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.189845 Printed all double excitations greater than 0.062920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1006 % Double Excitation Contribution : 9.8994 % ||T1||/||T2|| : 3.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.540533 | | 2 1 | 2 2 | 33 | | 0.713793 | | 2 1 | 4 2 | 35 | | 0.281826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099746 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074562 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.065008 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.080176 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.077659 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.083084 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.105219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.189843 Printed all double excitations greater than 0.062927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4575 % Double Excitation Contribution : 9.5425 % ||T1||/||T2|| : 3.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.918831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.102336 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.127110 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.124064 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.098347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.190218 Printed all double excitations greater than 0.061782 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= 0.308203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234373 6.377617 2 0.308244 8.387740 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.033721561582780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2245 % Double Excitation Contribution : 9.7755 % ||T1||/||T2|| : 3.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.757414 | | 2 1 | 2 2 | 33 | | 0.523027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.071589 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.089643 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.111774 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.106822 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.081440 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.076030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2215 % Double Excitation Contribution : 9.7785 % ||T1||/||T2|| : 3.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.540954 | | 2 1 | 2 2 | 33 | | 0.714256 | | 2 1 | 4 2 | 35 | | 0.281948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099068 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074313 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.064209 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.079232 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.076958 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.082282 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.104317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.189970 Printed all double excitations greater than 0.062541 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234461 6.380017 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 -106.107504013324217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4638 % Double Excitation Contribution : 9.5362 % ||T1||/||T2|| : 3.0800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.758547 | | 2 1 | 2 2 | 33 | | 0.523545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.070591 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.087686 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.109489 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.105079 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.080802 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.074758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.190225 Printed all double excitations greater than 0.061762 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.341148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325283229 6.3274175337 2 0.3067123287 8.3460670171 3 0.3403838029 9.2623144404 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.109437023719252 @@ 2 2 -106.035253017943660 @@ 2 3 -106.001581543670767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9812 % Double Excitation Contribution (+/-): 0.4642 % / 2.5546 % ||T1||/||T2|| : 5.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.770908 | | 2 1 | 2 2 | 33 | | 0.553389 | | 2 1 | 4 2 | 35 | | 0.204734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037314 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.045524 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.056786 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.054429 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.041620 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.038892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.4995 % / 2.5893 % ||T1||/||T2|| : 5.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.579024 | | 2 1 | 2 2 | 33 | | 0.722582 | | 2 1 | 4 2 | 35 | | 0.302829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.049131 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037700 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.035251 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.043804 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.042103 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.040960 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.051118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0367 % Double Excitation Contribution (+/-): 0.4809 % / 2.4824 % ||T1||/||T2|| : 5.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.950317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052365 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.065061 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.063130 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.050194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034428 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= 0.340384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232522 6.327255 2 0.306706 8.345901 3 0.340378 9.262159 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 -106.001587243001907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9812 % Double Excitation Contribution (+/-): 0.4642 % / 2.5546 % ||T1||/||T2|| : 5.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.770914 | | 2 1 | 2 2 | 33 | | 0.553382 | | 2 1 | 4 2 | 35 | | 0.204732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037314 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.045525 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.056787 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.054430 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.041620 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.038891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.4995 % / 2.5893 % ||T1||/||T2|| : 5.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.579015 | | 2 1 | 2 2 | 33 | | 0.722588 | | 2 1 | 4 2 | 35 | | 0.302831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.049132 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037700 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.035250 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.043804 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.042102 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.040961 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.051119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0367 % Double Excitation Contribution (+/-): 0.4809 % / 2.4824 % ||T1||/||T2|| : 5.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.950318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052365 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.065061 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.063130 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.050194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034428 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= 0.306706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232554 6.328107 2 0.306746 8.346973 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.035219720403475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0209 % Double Excitation Contribution (+/-): 0.4594 % / 2.5197 % ||T1||/||T2|| : 5.7068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.771016 | | 2 1 | 2 2 | 33 | | 0.553561 | | 2 1 | 4 2 | 35 | | 0.204809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037042 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044966 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.056149 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.053951 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.041437 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.038517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9512 % Double Excitation Contribution (+/-): 0.4938 % / 2.5550 % ||T1||/||T2|| : 5.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.579298 | | 2 1 | 2 2 | 33 | | 0.722611 | | 2 1 | 4 2 | 35 | | 0.302860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.048754 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037557 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.043308 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.041729 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.040537 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.050619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034922 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232602 6.329410 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.109363814756833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0991 % Double Excitation Contribution (+/-): 0.4499 % / 2.4510 % ||T1||/||T2|| : 5.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.771376 | | 2 1 | 2 2 | 33 | | 0.553705 | | 2 1 | 4 2 | 35 | | 0.204870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036483 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043875 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.054894 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.053004 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.041070 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.037757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.342906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2343289841 6.3764160171 2 0.3081998174 8.3865436453 3 0.3415528205 9.2941250253 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.107636362530101 @@ 3 2 -106.033765529181835 @@ 3 3 -106.000412526150470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1028 % Double Excitation Contribution : 9.8972 % ||T1||/||T2|| : 3.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.756870 | | 3 1 | 2 2 | 33 | | 0.522695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.072073 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.090652 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.112942 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.107702 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.081758 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.076661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.189845 Printed all double excitations greater than 0.062920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1006 % Double Excitation Contribution : 9.8994 % ||T1||/||T2|| : 3.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.540532 | | 3 1 | 2 2 | 33 | | 0.713793 | | 3 1 | 4 2 | 35 | | 0.281827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099746 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074563 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.065008 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.080176 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.077659 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.083084 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.105219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.189843 Printed all double excitations greater than 0.062927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4575 % Double Excitation Contribution : 9.5425 % ||T1||/||T2|| : 3.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.918831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.102336 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.127110 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.124064 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.098347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.190218 Printed all double excitations greater than 0.061782 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= 0.341553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234332 6.376502 2 0.308203 8.386619 3 0.341555 9.294176 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 -106.000410666709953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1028 % Double Excitation Contribution : 9.8972 % ||T1||/||T2|| : 3.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.756867 | | 3 1 | 2 2 | 33 | | 0.522698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.072073 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.090652 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.112941 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.107702 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.081757 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.076662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.189845 Printed all double excitations greater than 0.062920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1006 % Double Excitation Contribution : 9.8994 % ||T1||/||T2|| : 3.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.540533 | | 3 1 | 2 2 | 33 | | 0.713793 | | 3 1 | 4 2 | 35 | | 0.281826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099746 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074562 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.065008 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.080176 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.077659 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.083084 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.105219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.189843 Printed all double excitations greater than 0.062927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4575 % Double Excitation Contribution : 9.5425 % ||T1||/||T2|| : 3.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.918831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.102336 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.127110 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.124064 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.098347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.190218 Printed all double excitations greater than 0.061782 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= 0.308203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234373 6.377617 2 0.308244 8.387740 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.033721561582823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2245 % Double Excitation Contribution : 9.7755 % ||T1||/||T2|| : 3.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.757414 | | 3 1 | 2 2 | 33 | | 0.523027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.071589 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.089643 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.111774 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.106822 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.081440 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.076030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2215 % Double Excitation Contribution : 9.7785 % ||T1||/||T2|| : 3.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.540954 | | 3 1 | 2 2 | 33 | | 0.714256 | | 3 1 | 4 2 | 35 | | 0.281948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.099068 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.074313 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.064209 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.079232 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.076958 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.082282 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.104317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.189970 Printed all double excitations greater than 0.062541 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234461 6.380017 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 -106.107504013324217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4638 % Double Excitation Contribution : 9.5362 % ||T1||/||T2|| : 3.0800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.758547 | | 3 1 | 2 2 | 33 | | 0.523545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.070591 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.087686 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.109489 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.105079 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.080802 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.074758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.190225 Printed all double excitations greater than 0.061762 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.341148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325283229 6.3274175337 2 0.3067123287 8.3460670171 3 0.3403838029 9.2623144404 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.109437023719252 @@ 3 2 -106.035253017943717 @@ 3 3 -106.001581543670724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9812 % Double Excitation Contribution (+/-): 0.4642 % / 2.5546 % ||T1||/||T2|| : 5.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.770908 | | 3 1 | 2 2 | 33 | | 0.553389 | | 3 1 | 4 2 | 35 | | 0.204734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037314 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.045524 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.056786 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.054429 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.041620 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.038892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.4995 % / 2.5893 % ||T1||/||T2|| : 5.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.579024 | | 3 1 | 2 2 | 33 | | 0.722582 | | 3 1 | 4 2 | 35 | | 0.302829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.049131 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037700 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.035251 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.043804 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.042103 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.040960 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.051118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0367 % Double Excitation Contribution (+/-): 0.4809 % / 2.4824 % ||T1||/||T2|| : 5.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.950317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052365 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.065061 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.063130 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.050194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034428 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= 0.340384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232522 6.327255 2 0.306706 8.345901 3 0.340378 9.262159 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 -106.001587243001850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9812 % Double Excitation Contribution (+/-): 0.4642 % / 2.5546 % ||T1||/||T2|| : 5.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.770914 | | 3 1 | 2 2 | 33 | | 0.553382 | | 3 1 | 4 2 | 35 | | 0.204732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037314 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.045525 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.056787 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.054430 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.041620 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.038891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.4995 % / 2.5893 % ||T1||/||T2|| : 5.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.579015 | | 3 1 | 2 2 | 33 | | 0.722588 | | 3 1 | 4 2 | 35 | | 0.302831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.049132 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037700 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.035250 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.043804 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.042102 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.040961 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.051119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0367 % Double Excitation Contribution (+/-): 0.4809 % / 2.4824 % ||T1||/||T2|| : 5.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.950318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052365 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.065061 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.063130 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.050194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034428 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= 0.306706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232554 6.328107 2 0.306746 8.346973 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.035219720403518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0209 % Double Excitation Contribution (+/-): 0.4594 % / 2.5197 % ||T1||/||T2|| : 5.7068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.771016 | | 3 1 | 2 2 | 33 | | 0.553561 | | 3 1 | 4 2 | 35 | | 0.204809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.037042 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044966 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.056149 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.053951 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.041437 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.038517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9512 % Double Excitation Contribution (+/-): 0.4938 % / 2.5550 % ||T1||/||T2|| : 5.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.579298 | | 3 1 | 2 2 | 33 | | 0.722611 | | 3 1 | 4 2 | 35 | | 0.302860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.048754 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.037557 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.043308 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.041729 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.040537 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.050619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034922 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232602 6.329410 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.109363814756833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0991 % Double Excitation Contribution (+/-): 0.4499 % / 2.4510 % ||T1||/||T2|| : 5.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.771376 | | 3 1 | 2 2 | 33 | | 0.553705 | | 3 1 | 4 2 | 35 | | 0.204870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036483 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043875 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.054894 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.053004 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.041070 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.037757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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= 0.517837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3368600539 9.1664283508 2 0.5089487235 13.8491992589 3 0.5107165248 13.8973035785 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.005105292736118 @@ 4 2 -105.833016623080667 @@ 4 3 -105.831248821810860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6823 % Double Excitation Contribution : 10.3177 % ||T1||/||T2|| : 2.9482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.931082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.113141 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.140608 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.133535 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.100806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.189401 Printed all double excitations greater than 0.064242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3945 % Double Excitation Contribution : 10.6055 % ||T1||/||T2|| : 2.9033 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 | 64 | | 0.535188 | | 2 3 | 2 1 | 65 | | 0.362136 | | 3 2 | 1 1 | 33 | | 0.535188 | | 3 2 | 2 1 | 34 | | 0.362136 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.068588 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.084480 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.076644 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.068588 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.084480 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.076644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.189097 Printed all double excitations greater than 0.065132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4904 % Double Excitation Contribution : 10.5096 % ||T1||/||T2|| : 2.9181 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 | 64 | | -0.539936 | | 2 3 | 2 1 | 65 | | -0.357565 | | 3 2 | 1 1 | 33 | | 0.539936 | | 3 2 | 2 1 | 34 | | 0.357565 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.069283 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.085336 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.077394 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.069283 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.085336 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.077394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.189199 Printed all double excitations greater than 0.064837 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= 0.510717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336872 9.166747 2 0.508998 13.850545 3 0.510766 13.898656 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.831199128713877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7129 % Double Excitation Contribution : 10.2871 % ||T1||/||T2|| : 2.9531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.931248 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.112852 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.140288 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.133302 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.100725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.189434 Printed all double excitations greater than 0.064147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4409 % Double Excitation Contribution : 10.5591 % ||T1||/||T2|| : 2.9104 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 | 64 | | 0.535349 | | 2 3 | 2 1 | 65 | | 0.362196 | | 3 2 | 1 1 | 33 | | 0.535349 | | 3 2 | 2 1 | 34 | | 0.362196 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.068277 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.084132 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.076404 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.068277 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.084132 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.076404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.189146 Printed all double excitations greater than 0.064990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5371 % Double Excitation Contribution : 10.4629 % ||T1||/||T2|| : 2.9253 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 | 64 | | -0.540093 | | 2 3 | 2 1 | 65 | | -0.357634 | | 3 2 | 1 1 | 33 | | 0.540093 | | 3 2 | 2 1 | 34 | | 0.357634 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.068970 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.084984 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.077151 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.068970 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.084984 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.077151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.189248 Printed all double excitations greater than 0.064693 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= 0.508998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336878 9.166910 2 0.509012 13.850917 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.832953497499119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7200 % Double Excitation Contribution : 10.2800 % ||T1||/||T2|| : 2.9543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.931287 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.112788 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.140215 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.133249 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.100703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.189441 Printed all double excitations greater than 0.064125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4509 % Double Excitation Contribution : 10.5491 % ||T1||/||T2|| : 2.9119 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 | 64 | | 0.535382 | | 2 3 | 2 1 | 65 | | 0.362211 | | 3 2 | 1 1 | 33 | | 0.535382 | | 3 2 | 2 1 | 34 | | 0.362211 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.068222 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.084072 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.076362 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.068222 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.084072 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.076362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.189157 Printed all double excitations greater than 0.064959 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337083 9.172482 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337082 9.172475 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 -106.004883099701061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3674 % Double Excitation Contribution : 9.6326 % ||T1||/||T2|| : 3.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.934635 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.106632 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.133174 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.127949 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.098773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190124 Printed all double excitations greater than 0.062073 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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= 0.517509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3371461020 9.1742121169 2 0.5064031306 13.7799301506 3 0.5103850734 13.8882843272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.004819244585889 @@ 4 2 -105.835562216048629 @@ 4 3 -105.831580273208459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6835 % Double Excitation Contribution (+/-): 0.5439 % / 2.7727 % ||T1||/||T2|| : 5.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.967009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.058677 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.072937 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.069278 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.052311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4860 % Double Excitation Contribution (+/-): 1.7806 % / 2.7334 % ||T1||/||T2|| : 4.5993 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 | 64 | | 0.539056 | | 2 3 | 2 1 | 65 | | 0.384611 | | 3 2 | 1 1 | 33 | | 0.539056 | | 3 2 | 2 1 | 34 | | 0.384611 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.042567 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.042567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3533 % Double Excitation Contribution (+/-): 1.8346 % / 2.8122 % ||T1||/||T2|| : 4.5300 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 | 64 | | -0.555800 | | 2 3 | 2 1 | 65 | | -0.370545 | | 3 2 | 1 1 | 33 | | 0.555800 | | 3 2 | 2 1 | 34 | | 0.370545 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.043994 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.043994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043113 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= 0.510385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337164 9.174688 2 0.506442 13.780988 3 0.510428 13.889463 Converged root to diff. -0.000043 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.831536968452696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6933 % Double Excitation Contribution (+/-): 0.5423 % / 2.7644 % ||T1||/||T2|| : 5.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.967065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.058536 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.072779 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.069164 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.052263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5107 % Double Excitation Contribution (+/-): 1.7687 % / 2.7206 % ||T1||/||T2|| : 4.6125 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 | 64 | | 0.539139 | | 2 3 | 2 1 | 65 | | 0.384649 | | 3 2 | 1 1 | 33 | | 0.539139 | | 3 2 | 2 1 | 34 | | 0.384649 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.042390 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.042390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3788 % Double Excitation Contribution (+/-): 1.8221 % / 2.7991 % ||T1||/||T2|| : 4.5431 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 | 64 | | -0.555891 | | 2 3 | 2 1 | 65 | | -0.370578 | | 3 2 | 1 1 | 33 | | 0.555891 | | 3 2 | 2 1 | 34 | | 0.370578 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.043811 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.043811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042994 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= 0.506442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337165 9.174717 2 0.506472 13.781815 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.835492952451290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6999 % Double Excitation Contribution (+/-): 0.5415 % / 2.7586 % ||T1||/||T2|| : 5.4131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.967097 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.058429 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.072659 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.069077 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.052234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5251 % Double Excitation Contribution (+/-): 1.7613 % / 2.7135 % ||T1||/||T2|| : 4.6203 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 | 64 | | 0.539171 | | 2 3 | 2 1 | 65 | | 0.384674 | | 3 2 | 1 1 | 33 | | 0.539171 | | 3 2 | 2 1 | 34 | | 0.384674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010744 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012375 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009623 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009679 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013301 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.014800 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.010015 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019305 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014409 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014177 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011725 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.009340 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010281 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011406 | | 3 1 2 1 | 7 10 1 2 | 39 66 | (-) 24105 | 0.009049 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.033409 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.034305 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008796 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.009126 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.040721 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.042290 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.036159 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.038389 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.023793 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.026262 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008619 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.013075 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.008878 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013916 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016584 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010888 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012359 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009866 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011595 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009522 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.021426 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.022826 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.026540 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.028483 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.023648 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.025686 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.015487 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.017272 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008581 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.033409 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.034305 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008796 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.009126 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.040721 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.042290 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.036159 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.038389 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.014800 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.010015 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019305 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014409 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.014177 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011725 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.021426 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.022826 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.026540 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.028483 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.023648 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.025686 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.015487 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.017272 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009679 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013301 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009340 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010281 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.023793 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.026262 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010744 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012375 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009623 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008619 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013916 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.013075 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.008878 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.016584 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012359 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011595 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009522 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011406 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008581 | | 2 2 3 2 | 12 11 1 1 | 75 123 | (-) 29499 | 0.009049 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010888 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.008462 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337353 9.179849 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337355 9.179889 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.004610624095491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9165 % Double Excitation Contribution (+/-): 0.5116 % / 2.5719 % ||T1||/||T2|| : 5.6063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.968164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.055068 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.068806 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.066197 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.051130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035120 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.0441041558 Total MP2 energy: -106.3360249249 Total CC2 energy: -106.3412833442 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1525528 | 4.15117 | 33481.471 | 90.99 | | ^1A1 | 2 | 0.2148340 | 5.84593 | 47150.623 | 90.90 | | ^1A1 | 3 | 0.2465648 | 6.70937 | 54114.708 | 91.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1365694 | 3.71624 | 29973.523 | 98.40 | | ^3A1 | 2 | 0.2132440 | 5.80267 | 46801.659 | 97.27 | | ^3A1 | 3 | 0.2434367 | 6.62425 | 53428.188 | 96.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2105749 | 5.73003 | 46215.845 | 90.92 | | ^1B1 | 2 | 0.2810510 | 7.64779 | 61683.565 | 90.59 | | ^1B1 | 3 | 0.3185055 | 8.66697 | 69903.866 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2102184 | 5.72033 | 46137.609 | 97.19 | | ^3B1 | 2 | 0.2805072 | 7.63299 | 61564.221 | 97.03 | | ^3B1 | 3 | 0.3183557 | 8.66290 | 69871.008 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2105749 | 5.73003 | 46215.845 | 90.92 | | ^1B2 | 2 | 0.2810510 | 7.64779 | 61683.565 | 90.59 | | ^1B2 | 3 | 0.3185055 | 8.66697 | 69903.866 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2102184 | 5.72033 | 46137.609 | 97.19 | | ^3B2 | 2 | 0.2805072 | 7.63299 | 61564.221 | 97.03 | | ^3B2 | 3 | 0.3183557 | 8.66290 | 69871.008 | 97.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3127101 | 8.50927 | 68631.923 | 91.22 | | ^1A2 | 2 | 0.4760541 | 12.95409 | 104481.796 | 91.03 | | ^1A2 | 3 | 0.4773529 | 12.98943 | 104766.849 | 91.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3135109 | 8.53107 | 68807.688 | 97.12 | | ^3A2 | 2 | 0.4747138 | 12.91762 | 104187.625 | 96.33 | | ^3A2 | 3 | 0.4773279 | 12.98875 | 104761.362 | 96.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1887305374 2 ^1A1 -106.1264492956 3 ^1A1 -106.0947185922 1 ^3A1 -106.2047139230 2 ^3A1 -106.1280392948 3 ^3A1 -106.0978466055 1 ^1B1 -106.1307084562 2 ^1B1 -106.0602323420 3 ^1B1 -106.0227778912 1 ^3B1 -106.1310649300 2 ^3B1 -106.0607761089 3 ^3B1 -106.0229276035 1 ^1B2 -106.1307084562 2 ^1B2 -106.0602323420 3 ^1B2 -106.0227778912 1 ^3B2 -106.1310649300 2 ^3B2 -106.0607761089 3 ^3B2 -106.0229276035 1 ^1A2 -106.0285732905 2 ^1A2 -105.8652292491 3 ^1A2 -105.8639304546 1 ^3A2 -106.0277724448 2 ^3A2 -105.8665695915 3 ^3A2 -105.8639554548 Total SCF energy: -106.0441041558 Total RSTAR energy: -106.3412833442 Total CCSD energy: -106.3319213470 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1730341 | 4.70850 | 37976.600 | 93.96 | | ^1A1 | 2 | 0.2419370 | 6.58344 | 53099.036 | 94.52 | | ^1A1 | 3 | 0.2776483 | 7.55519 | 60936.754 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1448851 | 3.94252 | 31798.609 | 98.87 | | ^3A1 | 2 | 0.2359446 | 6.42038 | 51783.854 | 98.44 | | ^3A1 | 3 | 0.2744670 | 7.46863 | 60238.540 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2357898 | 6.41617 | 51749.882 | 94.63 | | ^1B1 | 2 | 0.3097060 | 8.42753 | 67972.619 | 94.63 | | ^1B1 | 3 | 0.3429055 | 9.33093 | 75259.068 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2332143 | 6.34608 | 51184.614 | 98.41 | | ^3B1 | 2 | 0.3076713 | 8.37216 | 67526.050 | 98.37 | | ^3B1 | 3 | 0.3411484 | 9.28312 | 74873.420 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2357898 | 6.41617 | 51749.882 | 94.63 | | ^1B2 | 2 | 0.3097060 | 8.42753 | 67972.619 | 94.63 | | ^1B2 | 3 | 0.3429055 | 9.33093 | 75259.068 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2332143 | 6.34608 | 51184.614 | 98.41 | | ^3B2 | 2 | 0.3076713 | 8.37216 | 67526.050 | 98.37 | | ^3B2 | 3 | 0.3411484 | 9.28312 | 74873.420 | 98.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3383653 | 9.20739 | 74262.609 | 94.69 | | ^1A2 | 2 | 0.5160874 | 14.04345 | 113268.082 | 95.22 | | ^1A2 | 3 | 0.5178369 | 14.09106 | 113652.060 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3384332 | 9.20924 | 74277.509 | 98.35 | | ^3A2 | 2 | 0.5128691 | 13.95588 | 112561.748 | 98.32 | | ^3A2 | 3 | 0.5175094 | 14.08215 | 113580.173 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1588872235 2 ^1A1 -106.0899843367 3 ^1A1 -106.0542730644 1 ^3A1 -106.1870362211 2 ^3A1 -106.0959767441 3 ^3A1 -106.0574543632 1 ^1B1 -106.0961315310 2 ^1B1 -106.0222153045 3 ^1B1 -105.9890158013 1 ^3B1 -106.0987070859 2 ^3B1 -106.0242500221 3 ^3B1 -105.9907729415 1 ^1B2 -106.0961315310 2 ^1B2 -106.0222153045 3 ^1B2 -105.9890158013 1 ^3B2 -106.0987070859 2 ^3B2 -106.0242500221 3 ^3B2 -105.9907729415 1 ^1A2 -105.9935559994 2 ^1A2 -105.8158339877 3 ^1A2 -105.8140844556 1 ^3A2 -105.9934881104 2 ^3A2 -105.8190522799 3 ^3A2 -105.8144119943 Total SCF energy: -106.0441041558 Total RSTAR energy: -106.3319213470 Total CC3 energy: -106.3419653466 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1693489 | 4.60822 | 37167.791 | 89.24 | | ^1A1 | 2 | 0.2399857 | 6.53034 | 52670.767 | 90.23 | | ^1A1 | 3 | 0.2762360 | 7.51676 | 60626.785 | 91.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1479313 | 4.02541 | 32467.159 | 98.33 | | ^3A1 | 2 | 0.2358037 | 6.41654 | 51752.925 | 97.15 | | ^3A1 | 3 | 0.2733140 | 7.43725 | 59985.486 | 96.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2344613 | 6.38002 | 51458.314 | 90.46 | | ^1B1 | 2 | 0.3082438 | 8.38774 | 67651.690 | 90.22 | | ^1B1 | 3 | 0.3415547 | 9.29418 | 74962.587 | 90.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2326015 | 6.32941 | 51050.135 | 97.10 | | ^3B1 | 2 | 0.3067456 | 8.34697 | 67322.883 | 96.95 | | ^3B1 | 3 | 0.3403781 | 9.26216 | 74704.358 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2344613 | 6.38002 | 51458.314 | 90.46 | | ^1B2 | 2 | 0.3082438 | 8.38774 | 67651.690 | 90.22 | | ^1B2 | 3 | 0.3415547 | 9.29418 | 74962.587 | 90.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2326015 | 6.32941 | 51050.135 | 97.10 | | ^3B2 | 2 | 0.3067456 | 8.34697 | 67322.883 | 96.95 | | ^3B2 | 3 | 0.3403781 | 9.26216 | 74704.358 | 97.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3370822 | 9.17247 | 73981.001 | 90.37 | | ^1A2 | 2 | 0.5090118 | 13.85092 | 111715.187 | 89.45 | | ^1A2 | 3 | 0.5107662 | 13.89866 | 112100.226 | 89.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3373547 | 9.17989 | 74040.803 | 96.92 | | ^3A2 | 2 | 0.5064724 | 13.78181 | 111157.841 | 95.53 | | ^3A2 | 3 | 0.5104284 | 13.88946 | 112026.079 | 95.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1726164266 2 ^1A1 -106.1019796724 3 ^1A1 -106.0657293854 1 ^3A1 -106.1940340857 2 ^3A1 -106.1061616661 3 ^3A1 -106.0686513604 1 ^1B1 -106.1075040133 2 ^1B1 -106.0337215616 3 ^1B1 -106.0004106667 1 ^3B1 -106.1093638148 2 ^3B1 -106.0352197204 3 ^3B1 -106.0015872430 1 ^1B2 -106.1075040133 2 ^1B2 -106.0337215616 3 ^1B2 -106.0004106667 1 ^3B2 -106.1093638148 2 ^3B2 -106.0352197204 3 ^3B2 -106.0015872430 1 ^1A2 -106.0048830997 2 ^1A2 -105.8329534975 3 ^1A2 -105.8311991287 1 ^3A2 -106.0046106241 2 ^3A2 -105.8354929525 3 ^3A2 -105.8315369685 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 22932.538 5785.354 Date and time (Linux) : Wed Jan 22 22:39:33 2020 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 22 minutes 20 seconds Total wall time used in DALTON: 1 hour 36 minutes 27 seconds Date and time (Linux) : Wed Jan 22 22:39:33 2020 Host name : nazare077.cluster