************************************************************************ *************** 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 : nazare087.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 1.400 ******************************************************************* *********** 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 0.37757565 Isotope 1 3 : 0.00000000 0.00000000 -1.02242435 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 -1.0224243504 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.812233 0.000000 1.000000 0.000000 IC 2.812233 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179707.34 MHz ( 5.994392 cm-1) @ Nuclear repulsion energy : 19.285714285714 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 0.33090780 0.84108367 2.80555312 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.49 seconds Total CPU time used in HERMIT: 4.81 seconds Total wall time used in HERMIT: 1.22 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 -26.387653 -3.002328 -1.323346 -0.491191 -0.179077 -0.105605 Huckel EWMO eigenvalues for symmetry : 2 -0.746151 -0.113849 Huckel EWMO eigenvalues for symmetry : 3 -0.746151 -0.113849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:03:06 2020 Host name : nazare087.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 1.21 seconds WALL time used in FORMSUP is 0.63 seconds @ 1 -105.118247905 4.20D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.923000 @ MULPOP Li 0.88; F -0.88; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.639757484 8.66D-01 -5.22D-01 4 1 1 0 Virial theorem: -V/T = 1.955475 @ MULPOP Li 0.28; F -0.28; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.717447451 3.53D-01 -7.77D-02 4 1 1 0 Virial theorem: -V/T = 1.952347 @ MULPOP Li 0.11; F -0.11; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.742558084 2.33D-01 -2.51D-02 4 1 1 0 Virial theorem: -V/T = 1.959650 @ MULPOP Li 0.00; F -0.00; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.752536301 1.16D-01 -9.98D-03 4 1 1 0 Virial theorem: -V/T = 1.959127 @ MULPOP Li -0.04; F 0.04; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -105.758156759 4.58D-02 -5.62D-03 4 1 1 0 Virial theorem: -V/T = 1.960509 @ MULPOP Li -0.11; F 0.11; ----------------------------------------------------------------------------- @ 7 -105.758551357 9.33D-03 -3.95D-04 4 1 1 0 Virial theorem: -V/T = 1.960223 @ MULPOP Li -0.12; F 0.12; ----------------------------------------------------------------------------- @ 8 -105.758579999 4.12D-03 -2.86D-05 4 1 1 0 Virial theorem: -V/T = 1.960378 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 9 -105.758582711 4.76D-04 -2.71D-06 4 1 1 0 Virial theorem: -V/T = 1.960350 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 10 -105.758582779 6.01D-05 -6.84D-08 4 1 1 0 Virial theorem: -V/T = 1.960349 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 11 -105.758582780 1.21D-05 -1.34D-09 4 1 1 0 Virial theorem: -V/T = 1.960350 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 12 -105.758582780 1.51D-06 -1.65D-11 4 1 1 0 Virial theorem: -V/T = 1.960349 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 13 -105.758582780 3.40D-07 -5.68D-13 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -105.758582780282 3.40D-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 -26.26842937 -2.87375208 -1.35300794 -0.33390853 0.02067742 0.03924412 0.08677258 0.13585516 0.17585534 0.18344022 0.22397447 0.34362114 0.43558995 0.46165474 0.48221577 0.49769664 0.56574603 0.72937183 0.88461269 0.98381462 1.00238182 1.13161252 1.20033209 1.27125973 2 B1 -0.75905642 0.03629115 0.13316187 0.18395427 0.35212204 0.46783457 0.50310343 0.52280923 0.73483206 0.99713896 1.18144979 1.26839663 1.29880689 1.37300345 1.39161896 1.77475090 2.17324577 2.66225429 3.66225784 4.05264682 4.77009993 3 B2 -0.75905642 0.03629115 0.13316187 0.18395427 0.35212204 0.46783457 0.50310343 0.52280923 0.73483206 0.99713896 1.18144979 1.26839663 1.29880689 1.37300345 1.39161896 1.77475090 2.17324577 2.66225429 3.66225784 4.05264682 4.77009993 4 A2 0.17585534 0.48221577 0.49769664 1.00238182 1.20033209 1.27125973 1.33908882 1.96295242 2.60177702 4.86372853 6.06935908 11.76023570 11.91464079 15.13903180 15.48146071 31.88416003 E(LUMO) : 0.02067742 au (symmetry 1) - E(HOMO) : -0.33390853 au (symmetry 1) ------------------------------------------ gap : 0.35458595 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.901 1.057 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.758582780282 @ Nuclear repulsion: 19.285714285714 @ Electronic energy: -125.044297065996 @ Final gradient norm: 0.000000340169 Date and time (Linux) : Wed Jan 22 21:03:07 2020 Host name : nazare087.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 -0.0019 -1.0199 0.1675 0.0860 -0.0281 0.0178 0.0036 2 Li :s -0.0027 -0.2394 -0.3603 0.6868 -0.1739 0.0246 0.2408 3 Li :s -0.0032 -0.3855 -0.1153 -0.1697 -19.5377 9.0751 -41.6709 4 Li :s -0.0035 -0.3108 -0.0789 0.3819 34.4486 -24.0029 70.4740 5 Li :s 0.0001 0.0098 0.0024 -0.0293 -4.3967 2.4754 -6.2117 6 Li :pz -0.0001 -0.1581 -0.0942 0.4100 -0.0392 -0.0017 0.0445 7 Li :pz -0.0018 0.2881 0.1276 -0.0938 -0.0651 -3.0648 -0.8273 8 Li :pz -0.0001 0.0065 0.0025 -0.0348 -0.1638 -1.1443 -1.0324 9 Li :pz 0.0000 -0.0012 -0.0006 0.0035 0.4342 1.4466 0.6026 10 Li :dxx 0.0003 0.0167 0.0116 -0.0312 0.0223 0.0586 0.0438 11 Li :dyy 0.0003 0.0167 0.0116 -0.0312 0.0223 0.0586 0.0438 12 Li :dzz 0.0002 -0.0038 0.0009 0.0200 0.0019 -0.2670 -0.1145 13 Li :dxx 0.0009 0.0980 0.0234 -0.0220 -0.1457 0.7523 -0.1549 14 Li :dyy 0.0009 0.0980 0.0234 -0.0220 -0.1457 0.7523 -0.1549 15 Li :dzz 0.0008 0.1159 0.0297 -0.0332 -0.1101 1.1540 0.3060 16 Li :dxx 0.0005 0.0488 0.0130 -0.0600 -3.7606 2.7883 -7.7160 17 Li :dyy 0.0005 0.0488 0.0130 -0.0600 -3.7606 2.7883 -7.7160 18 Li :dzz 0.0005 0.0485 0.0112 -0.0950 -3.7287 2.7068 -7.8716 19 Li :fxxz 0.0001 -0.0286 -0.0108 0.0253 -0.0120 0.1571 0.0024 20 Li :fyyz 0.0001 -0.0286 -0.0108 0.0253 -0.0120 0.1571 0.0024 21 Li :fzzz 0.0001 -0.0315 -0.0130 0.0340 -0.0188 0.0994 -0.0179 22 Li :fxxz 0.0001 -0.0206 -0.0108 0.0134 0.0233 0.3355 0.1391 23 Li :fyyz 0.0001 -0.0206 -0.0108 0.0134 0.0233 0.3355 0.1391 24 Li :fzzz 0.0001 -0.0188 -0.0099 0.0046 0.0257 0.3377 0.1341 25 Li :g500 -0.0000 -0.0018 -0.0002 -0.0017 0.0052 -0.0041 0.0131 26 Li :g500 -0.0000 -0.0036 -0.0004 -0.0034 0.0105 -0.0082 0.0261 27 Li :g500 -0.0000 -0.0053 -0.0003 -0.0014 0.0042 -0.0582 -0.0230 28 Li :g500 -0.0000 -0.0018 -0.0002 -0.0017 0.0052 -0.0041 0.0131 29 Li :g500 -0.0000 -0.0053 -0.0003 -0.0014 0.0042 -0.0582 -0.0230 30 Li :g500 -0.0000 -0.0041 -0.0007 0.0012 -0.0022 -0.0591 -0.0394 31 F :s -1.0017 0.0104 0.0064 0.0012 0.0004 0.0029 0.0020 32 F :s -0.0094 -0.3675 -0.8891 0.2574 -0.0099 -0.0084 0.0139 33 F :s -0.0008 -0.0350 -0.0061 0.0224 -0.0128 -0.0461 -0.0387 34 F :s 0.0028 0.1079 -0.0265 -0.0271 -0.0834 0.0559 -0.2499 35 F :s 0.0046 0.3261 -0.0089 -0.2679 0.4337 2.7810 1.7562 36 F :pz 0.0022 0.2506 -0.2377 -0.8898 0.1379 -0.0493 -0.1977 37 F :pz -0.0000 0.0237 0.0035 -0.0386 -0.0229 0.0646 -0.0621 38 F :pz -0.0012 -0.1201 0.0806 0.0512 0.1151 -0.2969 0.2339 39 F :pz -0.0007 -0.1125 0.0269 -0.0556 -0.0285 -0.3637 -0.3333 45 F :dzz 0.0007 -0.0177 0.0048 0.0034 0.0002 -0.0043 -0.0055 46 F :dxx -0.0001 -0.0119 -0.0089 0.0046 -0.0232 -0.0345 -0.0687 47 F :dyy -0.0001 -0.0119 -0.0089 0.0046 -0.0232 -0.0345 -0.0687 48 F :dzz -0.0001 0.0017 -0.0062 -0.0130 -0.0217 -0.0182 -0.0788 52 F :fxxz -0.0000 0.0042 -0.0029 -0.0078 -0.0096 0.0214 -0.0243 53 F :fyyz -0.0000 0.0042 -0.0029 -0.0078 -0.0096 0.0214 -0.0243 54 F :fzzz -0.0000 0.0050 -0.0044 -0.0073 -0.0099 0.0213 -0.0240 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0002 0.0000 0.0569 -0.0291 0.0313 0.1495 -0.2376 2 Li :s -0.0486 0.0000 0.1537 -0.3359 0.2188 0.4330 -0.3120 3 Li :s -20.0478 0.0000 31.4786 -55.5870 -25.9983 -60.6175 -12.0879 4 Li :s 54.3882 -0.0000 -57.6465 83.2490 89.4182 86.1135 26.6218 5 Li :s -3.6203 0.0000 3.6927 -5.0937 -4.1361 -4.1660 -1.2625 6 Li :pz 0.0681 -0.0000 -0.0678 -0.0557 0.0662 -0.0498 -0.0490 7 Li :pz 7.7757 -0.0000 -1.4589 -4.1615 17.8628 -7.4144 3.3643 8 Li :pz 3.1511 0.0000 -0.2184 -1.9220 3.5222 -1.5510 -0.2311 9 Li :pz -1.2929 -0.0000 0.0403 0.6022 -0.8785 0.3839 0.0743 10 Li :dxx -0.1206 -0.4235 0.2590 0.2076 -0.4338 -0.6196 0.1613 11 Li :dyy -0.1206 0.4235 0.2590 0.2076 -0.4338 -0.6196 0.1613 12 Li :dzz 0.5054 -0.0000 -0.5868 -0.7607 1.0378 -0.8642 1.0746 13 Li :dxx -2.1065 1.9097 -0.5376 0.1602 -3.9612 3.5733 0.5086 14 Li :dyy -2.1065 -1.9097 -0.5376 0.1602 -3.9612 3.5733 0.5086 15 Li :dzz -2.1868 0.0000 2.7507 2.9851 -4.3214 2.2695 -3.0121 16 Li :dxx -6.4069 -0.9260 7.2289 -9.4140 -11.5154 -10.8257 -3.6179 17 Li :dyy -6.4069 0.9260 7.2289 -9.4140 -11.5154 -10.8257 -3.6179 18 Li :dzz -6.6921 0.0000 5.7783 -10.2572 -11.7455 -10.3726 -2.8879 19 Li :fxxz -0.4115 -0.0024 0.1022 0.1735 -0.8979 -0.0392 0.4511 20 Li :fyyz -0.4115 0.0024 0.1022 0.1735 -0.8979 -0.0392 0.4511 21 Li :fzzz -0.2616 0.0000 0.0630 0.0568 -0.5698 -0.1000 0.3110 22 Li :fxxz -0.8531 0.0074 0.1222 0.5364 -1.9797 1.1487 -0.8149 23 Li :fyyz -0.8531 -0.0074 0.1222 0.5364 -1.9797 1.1487 -0.8149 24 Li :fzzz -0.8814 0.0000 0.1650 0.6046 -1.9703 0.6603 0.2739 25 Li :g500 0.0268 -0.1453 0.0779 0.0417 0.0086 -0.1659 -0.0725 26 Li :g500 0.0535 0.0000 0.1557 0.0834 0.0172 -0.3318 -0.1449 27 Li :g500 0.1040 -0.1445 -0.0975 -0.1667 0.1601 -0.3751 0.2981 28 Li :g500 0.0268 0.1453 0.0779 0.0417 0.0086 -0.1659 -0.0725 29 Li :g500 0.1040 0.1445 -0.0975 -0.1667 0.1601 -0.3751 0.2981 30 Li :g500 0.0886 -0.0000 -0.1770 -0.2182 0.1783 -0.2466 0.4283 31 F :s -0.0094 -0.0000 -0.0079 -0.0006 -0.0199 0.0279 -0.0253 32 F :s -0.1094 -0.0000 -0.0461 0.0316 0.0665 -0.0039 -0.1332 33 F :s 0.1295 -0.0000 0.0808 -0.0333 0.3112 -0.4513 0.4044 34 F :s -0.2701 -0.0000 0.1371 -0.2613 -0.3499 -1.8789 2.9053 35 F :s -6.9867 0.0000 0.6146 5.1040 -16.2445 13.7151 -12.0488 36 F :pz -0.0284 0.0000 0.0526 0.2459 0.0979 0.0033 -0.0639 37 F :pz -0.1813 -0.0000 0.0311 -0.0647 -0.4053 -0.0733 0.0471 38 F :pz 0.8333 -0.0000 -0.1548 0.2655 1.8261 0.3474 -0.2033 39 F :pz 0.9335 -0.0000 -0.2849 -0.8194 2.0408 -0.3899 -1.8479 40 F :dxx 0.0032 -0.0001 0.0030 -0.0006 0.0089 -0.0101 0.0092 41 F :dyy 0.0032 0.0001 0.0030 -0.0006 0.0089 -0.0101 0.0092 42 F :dzz 0.0027 -0.0000 0.0023 0.0014 0.0063 -0.0137 0.0102 43 F :dxx 0.0086 -0.0010 0.0070 -0.0047 0.0230 -0.0327 0.0332 44 F :dyy 0.0086 0.0010 0.0070 -0.0047 0.0230 -0.0327 0.0332 45 F :dzz 0.0139 -0.0000 0.0019 -0.0004 0.0278 -0.0381 0.0263 46 F :dxx 0.0767 -0.0037 0.0724 -0.0876 0.2196 -0.6279 0.7645 47 F :dyy 0.0767 0.0037 0.0724 -0.0876 0.2196 -0.6279 0.7645 48 F :dzz 0.0435 0.0000 0.0918 -0.0650 0.1353 -0.6606 0.7777 52 F :fxxz -0.0605 0.0009 0.0087 -0.0313 -0.1366 -0.0316 -0.0033 53 F :fyyz -0.0605 -0.0009 0.0087 -0.0313 -0.1366 -0.0316 -0.0033 54 F :fzzz -0.0613 -0.0000 0.0082 -0.0326 -0.1363 -0.0281 -0.0039 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1624 0.0025 -0.0157 -0.0306 0.0341 0.0105 0.0000 2 Li :px 0.3191 0.6726 -1.7750 0.4950 -4.5301 5.9953 -0.0000 3 Li :px 0.0023 0.8009 -2.6677 0.7240 -2.9149 0.1704 -0.0000 4 Li :px -0.0003 -1.4194 1.3081 -0.2863 0.8738 -0.0132 0.0000 5 Li :dxz -0.0345 0.1684 -0.2484 1.0003 -0.5948 1.4532 -0.0000 6 Li :dxz 0.0452 -0.1034 -0.5926 -4.0170 -1.9434 -3.3437 -0.0000 7 Li :dxz -0.0096 0.0567 0.3228 1.8632 0.4864 0.6924 0.0000 8 Li :fxxx -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 0.0860 9 Li :fxyy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 -0.2579 10 Li :fxzz -0.0329 0.0466 -0.1216 0.0600 -0.3130 0.0050 -0.0000 11 Li :fxxx -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 -0.2656 12 Li :fxyy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 0.7968 13 Li :fxzz -0.0197 -0.0765 0.2377 -0.0922 0.4851 0.6611 0.0000 14 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 0.0021 15 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 -0.0064 16 Li :g500 -0.0038 0.0395 -0.0348 0.3376 -0.0865 0.5578 -0.0000 17 F :px -0.9381 0.0380 0.1333 -0.0647 -0.1992 0.0072 -0.0000 18 F :px -0.0207 0.0415 -0.1146 0.0408 -0.2106 -0.4361 -0.0000 19 F :px 0.0716 -0.1777 0.4998 -0.2156 0.8745 1.8258 0.0000 20 F :px 0.0069 -0.4708 1.2548 -0.4192 3.5241 -5.1502 0.0000 23 F :dxz 0.0287 0.0132 -0.0500 -0.0053 -0.1052 0.0003 -0.0000 27 F :fxxx -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 -0.0029 28 F :fxyy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 0.0088 29 F :fxzz -0.0168 0.0165 -0.0423 0.0216 -0.0776 -0.1797 -0.0000 Orbital 8 9 10 11 1 Li :px -0.1076 0.2629 0.0863 -0.2245 2 Li :px -1.0115 16.5748 -23.4369 -5.2865 3 Li :px -1.1955 2.3201 -0.6968 0.7427 4 Li :px 0.3268 -0.5541 0.1116 -0.1982 5 Li :dxz -2.1820 1.3970 -5.0980 1.6740 6 Li :dxz 8.2677 4.8373 5.9863 -9.0851 7 Li :dxz -1.5836 -0.6644 -0.8231 0.9938 8 Li :fxxx 0.0785 -0.4579 0.7151 0.3533 9 Li :fxyy 0.0785 -0.4579 0.7151 0.3533 10 Li :fxzz -0.2616 0.6773 -0.7032 0.2029 11 Li :fxxx 0.2212 -1.7757 1.9434 0.1830 12 Li :fxyy 0.2212 -1.7757 1.9434 0.1830 13 Li :fxzz 0.6068 -1.1188 0.8266 -0.0492 14 Li :g500 -0.6239 -0.0961 -1.1607 0.6371 15 Li :g500 -0.6239 -0.0961 -1.1607 0.6371 16 Li :g500 -0.6829 0.1861 -1.4293 0.8940 17 F :px -0.1720 -0.3681 -0.0174 -0.3592 18 F :px -0.3307 0.3404 0.1590 0.4658 19 F :px 1.4578 -1.4783 -0.6595 -2.2014 20 F :px 0.2979 -10.0298 16.1686 3.7337 21 F :dxz 0.0019 -0.0079 0.0068 0.0162 22 F :dxz 0.0131 0.0053 -0.0154 -0.0196 23 F :dxz 0.0221 0.2717 -0.3430 -0.3302 24 F :fxxx -0.0047 -0.0004 0.0058 0.0110 25 F :fxyy -0.0047 -0.0004 0.0058 0.0110 27 F :fxxx -0.1396 0.1081 0.0903 0.2246 28 F :fxyy -0.1396 0.1081 0.0903 0.2246 29 F :fxzz -0.1437 0.1048 0.1060 0.2354 30 F :g500 -0.0010 -0.0059 0.0065 0.0112 31 F :g500 -0.0010 -0.0059 0.0065 0.0112 32 F :g500 -0.0004 -0.0050 0.0063 0.0117 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1624 0.0025 -0.0157 -0.0306 0.0341 0.0105 0.0000 2 Li :py 0.3191 0.6726 -1.7750 0.4950 -4.5301 5.9953 -0.0000 3 Li :py 0.0023 0.8009 -2.6677 0.7240 -2.9149 0.1704 -0.0000 4 Li :py -0.0003 -1.4194 1.3081 -0.2863 0.8738 -0.0132 0.0000 5 Li :dyz -0.0345 0.1684 -0.2484 1.0003 -0.5948 1.4532 -0.0000 6 Li :dyz 0.0452 -0.1034 -0.5926 -4.0170 -1.9434 -3.3437 -0.0000 7 Li :dyz -0.0096 0.0567 0.3228 1.8632 0.4864 0.6924 0.0000 8 Li :fxxy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 -0.2579 9 Li :fyyy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 0.0860 10 Li :fyzz -0.0329 0.0466 -0.1216 0.0600 -0.3130 0.0050 -0.0000 11 Li :fxxy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 0.7968 12 Li :fyyy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 -0.2656 13 Li :fyzz -0.0197 -0.0765 0.2377 -0.0922 0.4851 0.6611 0.0000 14 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 -0.0064 15 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 0.0021 16 Li :g500 -0.0038 0.0395 -0.0348 0.3376 -0.0865 0.5578 -0.0000 17 F :py -0.9381 0.0380 0.1333 -0.0647 -0.1992 0.0072 -0.0000 18 F :py -0.0207 0.0415 -0.1146 0.0408 -0.2106 -0.4361 -0.0000 19 F :py 0.0716 -0.1777 0.4998 -0.2156 0.8745 1.8258 0.0000 20 F :py 0.0069 -0.4708 1.2548 -0.4192 3.5241 -5.1502 0.0000 23 F :dyz 0.0287 0.0132 -0.0500 -0.0053 -0.1052 0.0003 -0.0000 27 F :fxxy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 0.0088 28 F :fyyy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 -0.0029 29 F :fyzz -0.0168 0.0165 -0.0423 0.0216 -0.0776 -0.1797 -0.0000 Orbital 8 9 10 11 1 Li :py -0.1076 0.2629 0.0863 -0.2245 2 Li :py -1.0115 16.5748 -23.4369 -5.2865 3 Li :py -1.1955 2.3201 -0.6968 0.7427 4 Li :py 0.3268 -0.5541 0.1116 -0.1982 5 Li :dyz -2.1820 1.3970 -5.0980 1.6740 6 Li :dyz 8.2677 4.8373 5.9863 -9.0851 7 Li :dyz -1.5836 -0.6644 -0.8231 0.9938 8 Li :fxxy 0.0785 -0.4579 0.7151 0.3533 9 Li :fyyy 0.0785 -0.4579 0.7151 0.3533 10 Li :fyzz -0.2616 0.6773 -0.7032 0.2029 11 Li :fxxy 0.2212 -1.7757 1.9434 0.1830 12 Li :fyyy 0.2212 -1.7757 1.9434 0.1830 13 Li :fyzz 0.6068 -1.1188 0.8266 -0.0492 14 Li :g500 -0.6239 -0.0961 -1.1607 0.6371 15 Li :g500 -0.6239 -0.0961 -1.1607 0.6371 16 Li :g500 -0.6829 0.1861 -1.4293 0.8940 17 F :py -0.1720 -0.3681 -0.0174 -0.3592 18 F :py -0.3307 0.3404 0.1590 0.4658 19 F :py 1.4578 -1.4783 -0.6595 -2.2014 20 F :py 0.2979 -10.0298 16.1686 3.7337 21 F :dyz 0.0019 -0.0079 0.0068 0.0162 22 F :dyz 0.0131 0.0053 -0.0154 -0.0196 23 F :dyz 0.0221 0.2717 -0.3430 -0.3302 24 F :fxxy -0.0047 -0.0004 0.0058 0.0110 25 F :fyyy -0.0047 -0.0004 0.0058 0.0110 27 F :fxxy -0.1396 0.1081 0.0903 0.2246 28 F :fyyy -0.1396 0.1081 0.0903 0.2246 29 F :fyzz -0.1437 0.1048 0.1060 0.2354 30 F :g500 -0.0010 -0.0059 0.0065 0.0112 31 F :g500 -0.0010 -0.0059 0.0065 0.0112 32 F :g500 -0.0004 -0.0050 0.0063 0.0117 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8469 1.8782 -0.1602 -3.0309 -0.0311 -0.0000 -0.1279 2 Li :dxy -3.8194 -8.7362 0.2729 11.3176 1.4799 0.0000 1.1316 3 Li :dxy 1.8521 1.7879 -0.0731 -1.4163 -0.1574 -0.0000 -0.1185 4 Li :fxyz 0.0048 -0.0545 -0.5548 -0.1034 0.9977 0.0000 1.4882 5 Li :fxyz -0.0148 0.1085 1.3572 0.0922 -0.5366 -0.0000 -0.9334 6 Li :g500 0.2906 0.6613 -0.0041 -1.0525 -0.2647 -0.2887 -0.0728 7 Li :g500 0.2906 0.6613 -0.0041 -1.0525 -0.2647 0.2887 -0.0728 8 Li :g500 0.2890 0.6571 -0.0580 -1.0837 0.5011 -0.0000 -0.4004 9 F :dxy 0.0003 -0.0030 -0.0025 -0.0061 0.0181 0.0000 0.0098 10 F :dxy 0.0021 -0.0014 0.0181 -0.0137 -0.0305 -0.0000 -0.0038 11 F :dxy 0.0074 -0.0008 0.1721 -0.0407 -0.4431 -0.0000 -0.1112 13 F :fxyz -0.0018 -0.0008 -0.0137 0.0163 0.0111 0.0000 0.0280 14 F :g500 -0.0000 -0.0008 -0.0043 -0.0013 0.0145 0.0003 0.0052 15 F :g500 -0.0000 -0.0008 -0.0043 -0.0013 0.0145 -0.0003 0.0052 16 F :g500 -0.0001 -0.0017 -0.0043 -0.0025 0.0151 0.0000 0.0055 Orbital 8 9 10 1 Li :dxy -0.9760 -1.1830 0.0785 2 Li :dxy 9.8467 -1.9083 2.8170 3 Li :dxy -0.9546 0.1584 -0.2596 4 Li :fxyz -0.2610 -1.4364 0.1068 5 Li :fxyz 0.1241 0.5537 -0.0953 6 Li :g500 -1.0765 0.2946 -0.3137 7 Li :g500 -1.0765 0.2946 -0.3137 8 Li :g500 -1.1290 -0.0910 -0.4075 9 F :dxy 0.0101 -0.0075 -0.0489 10 F :dxy 0.0336 0.2009 0.0132 11 F :dxy 0.2025 2.0824 -0.0571 12 F :fxyz -0.0070 0.0030 -0.0862 13 F :fxyz 0.0080 -0.0123 1.1129 14 F :g500 -0.0019 -0.0367 -0.0303 15 F :g500 -0.0019 -0.0367 -0.0303 16 F :g500 0.0007 -0.0336 -0.0423 Total CPU time used in SIRIUS : 3.00 seconds Total wall time used in SIRIUS : 1.08 seconds Date and time (Linux) : Wed Jan 22 21:03:07 2020 Host name : nazare087.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 -26.2684 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.8738 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 : -106.0571316113770024 Iter. 1: Coupled cluster CC2 energy : -106.0568377089405487 Iter. 2: Coupled cluster CC2 energy : -106.0607536566052005 Iter. 3: Coupled cluster CC2 energy : -106.0627522345831011 Iter. 4: Coupled cluster CC2 energy : -106.0627737506005275 Iter. 5: Coupled cluster CC2 energy : -106.0626622147953810 Iter. 6: Coupled cluster CC2 energy : -106.0627609688697817 Iter. 7: Coupled cluster CC2 energy : -106.0627835931570786 Iter. 8: Coupled cluster CC2 energy : -106.0627760349423028 Iter. 9: Coupled cluster CC2 energy : -106.0627756537828645 Iter. 10: Coupled cluster CC2 energy : -106.0627750580091373 Iter. 11: Coupled cluster CC2 energy : -106.0627749318760920 Iter. 12: Coupled cluster CC2 energy : -106.0627750125736100 Iter. 13: Coupled cluster CC2 energy : -106.0627749801217306 Iter. 14: Coupled cluster CC2 energy : -106.0627748999580717 Iter. 15: Coupled cluster CC2 energy : -106.0627748883258050 Iter. 16: Coupled cluster CC2 energy : -106.0627748963703567 CC2 energy converged to within 0.10D-07 is -106.062774896370 Final 2-norm of the CC vector function: 1.12846026D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7585827803 Total MP2 energy: -106.0571316114 Total CC2 energy: -106.0627748964 +--------------------------------------------+ ! 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 0.1455759404 3.9613228466 2 0.1833569673 4.9893968838 3 0.2188317369 5.9547144708 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.917198955944670 @@ 1 2 -105.879417929106140 @@ 1 3 -105.843943159446653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3559 % Double Excitation Contribution : 9.6441 % ||T1||/||T2|| : 3.0609 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 | | 0.718496 | | 1 1 | 3 2 | 59 | | -0.557386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.106462 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.188541 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.094543 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.079514 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.069181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.190111 Printed all double excitations greater than 0.062110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5983 % Double Excitation Contribution : 10.4017 % ||T1||/||T2|| : 2.9349 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 | | 0.811224 | | 1 1 | 4 2 | 60 | | 0.439616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.136135 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.064789 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.145048 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.109888 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.072428 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.069051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.189313 Printed all double excitations greater than 0.064503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4309 % Double Excitation Contribution : 8.5691 % ||T1||/||T2|| : 3.2665 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 | | 0.578444 | | 1 1 | 3 2 | 59 | | 0.624512 | | 1 1 | 6 2 | 62 | | 0.290480 | | 1 1 | 7 2 | 63 | | -0.266482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.117718 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.061829 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.065620 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.059398 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.104782 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.107842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191239 Printed all double excitations greater than 0.058546 -------------------------- 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 0.1036620284 2.8207872837 2 0.1818225913 4.9476443894 3 0.2127088374 5.7881018998 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.959112867935417 @@ 1 2 -105.880952305088371 @@ 1 3 -105.850066058952336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9505 % Double Excitation Contribution (+/-): 0.2708 % / 0.7787 % ||T1||/||T2|| : 9.7098 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 | | -0.613391 | | 1 1 | 3 2 | 59 | | 0.658513 | | 1 1 | 7 2 | 63 | | -0.353525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024104 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023200 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.021791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2272 % Double Excitation Contribution (+/-): 0.4248 % / 2.3480 % ||T1||/||T2|| : 5.9215 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 | | 0.832983 | | 1 1 | 4 2 | 60 | | 0.475989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.061995 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.073392 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.052836 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.036067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5820 % Double Excitation Contribution (+/-): 0.4491 % / 2.9688 % ||T1||/||T2|| : 5.3158 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 | | 0.748677 | | 1 1 | 3 2 | 59 | | 0.491518 | | 1 1 | 6 2 | 62 | | 0.201895 | | 1 1 | 7 2 | 63 | | -0.292200 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.116922 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.071691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036975 ******************************************************************************* -------------------------- 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 0.1796696128 4.8890588650 2 0.2512888921 6.8379185914 3 0.2861602516 7.7868165520 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.883105283559601 @@ 2 2 -105.811486004241075 @@ 2 3 -105.776614644768301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4669 % Double Excitation Contribution : 10.5331 % ||T1||/||T2|| : 2.9144 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 | | 0.801423 | | 2 1 | 2 2 | 33 | | 0.478143 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.136394 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.153266 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.107074 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.068735 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.072732 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.085309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0458 % Double Excitation Contribution : 10.9542 % ||T1||/||T2|| : 2.8511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.476221 | | 2 1 | 2 2 | 33 | | 0.759154 | | 2 1 | 4 2 | 35 | | -0.249765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.103834 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.091301 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.094351 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.068026 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.119555 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.147207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.188728 Printed all double excitations greater than 0.066194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1992 % Double Excitation Contribution : 9.8008 % ||T1||/||T2|| : 3.0337 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 | | 0.924709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.137482 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.157280 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.116870 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.078893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.189947 Printed all double excitations greater than 0.062612 ******************************************************************************* -------------------------- 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 0.1797826531 4.8921348471 2 0.2505172125 6.8169201212 3 0.2866767610 7.8008714867 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.882992243297238 @@ 2 2 -105.812257683848159 @@ 2 3 -105.776098135404993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0943 % Double Excitation Contribution (+/-): 0.4110 % / 2.4947 % ||T1||/||T2|| : 5.7806 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 | | 0.827942 | | 2 1 | 2 2 | 33 | | 0.503048 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.064628 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.074983 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.055150 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.035810 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.035785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8717 % Double Excitation Contribution (+/-): 0.4263 % / 2.7020 % ||T1||/||T2|| : 5.5648 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 | | -0.502805 | | 2 1 | 2 2 | 33 | | 0.786561 | | 2 1 | 4 2 | 35 | | -0.277713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.048652 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.048793 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.055539 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.038029 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.058632 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.064966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1721 % Double Excitation Contribution (+/-): 0.4159 % / 2.4120 % ||T1||/||T2|| : 5.8619 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 | | 0.962952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.067766 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.078533 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.058822 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.040093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033633 ******************************************************************************* -------------------------- 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 0.1796696128 4.8890588650 2 0.2512888921 6.8379185914 3 0.2861602516 7.7868165520 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.883105283559587 @@ 3 2 -105.811486004241047 @@ 3 3 -105.776614644768273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4669 % Double Excitation Contribution : 10.5331 % ||T1||/||T2|| : 2.9144 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 | | 0.801423 | | 3 1 | 2 2 | 33 | | 0.478143 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.136394 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.153266 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.107074 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.068735 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.072732 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.085309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0458 % Double Excitation Contribution : 10.9542 % ||T1||/||T2|| : 2.8511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.476221 | | 3 1 | 2 2 | 33 | | 0.759154 | | 3 1 | 4 2 | 35 | | -0.249765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.103834 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.091301 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.094351 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.068026 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.119555 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.147207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.188728 Printed all double excitations greater than 0.066194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1992 % Double Excitation Contribution : 9.8008 % ||T1||/||T2|| : 3.0337 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 | | 0.924709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.137482 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.157280 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.116870 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.078893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.189947 Printed all double excitations greater than 0.062612 ******************************************************************************* -------------------------- 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 0.1797826531 4.8921348471 2 0.2505172125 6.8169201212 3 0.2866767610 7.8008714867 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.882992243297238 @@ 3 2 -105.812257683848131 @@ 3 3 -105.776098135404979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0943 % Double Excitation Contribution (+/-): 0.4110 % / 2.4947 % ||T1||/||T2|| : 5.7806 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 | | 0.827942 | | 3 1 | 2 2 | 33 | | 0.503048 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.064628 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.074983 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.055150 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.035810 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.035785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8717 % Double Excitation Contribution (+/-): 0.4263 % / 2.7020 % ||T1||/||T2|| : 5.5648 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 | | -0.502805 | | 3 1 | 2 2 | 33 | | 0.786561 | | 3 1 | 4 2 | 35 | | -0.277713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.048652 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.048793 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.055539 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.038029 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.058632 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.064966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1721 % Double Excitation Contribution (+/-): 0.4159 % / 2.4120 % ||T1||/||T2|| : 5.8619 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 | | 0.962952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.067766 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.078533 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.058822 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.040093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033633 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2818019185 7.6682202755 2 0.5251285670 14.2894751949 3 0.5263945395 14.3239240617 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.780972977868018 @@ 4 2 -105.537646329418919 @@ 4 3 -105.536380356822207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0153 % Double Excitation Contribution : 9.9847 % ||T1||/||T2|| : 3.0026 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 | | 0.936143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.144855 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.168306 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.118859 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.076173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.189753 Printed all double excitations greater than 0.063197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9911 % Double Excitation Contribution : 11.0089 % ||T1||/||T2|| : 2.8432 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 | | 0.581515 | | 2 3 | 2 1 | 65 | | 0.309391 | | 3 2 | 1 1 | 33 | | 0.581272 | | 3 2 | 2 1 | 34 | | 0.309291 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.087657 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.104494 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.078802 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.087694 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.104531 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.078850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.188670 Printed all double excitations greater than 0.066359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0096 % Double Excitation Contribution : 10.9904 % ||T1||/||T2|| : 2.8459 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 | | -0.585077 | | 2 3 | 2 1 | 65 | | -0.303469 | | 3 2 | 1 1 | 33 | | 0.585586 | | 3 2 | 2 1 | 34 | | 0.303748 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.088517 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.105483 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.079520 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.088435 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.105392 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.079464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188690 Printed all double excitations greater than 0.066303 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2833189649 7.7095012086 2 0.5241547071 14.2629751192 3 0.5265588340 14.3283947421 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.779455931443991 @@ 4 2 -105.538620189311274 @@ 4 3 -105.536216062334617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0427 % Double Excitation Contribution (+/-): 0.4335 % / 2.5238 % ||T1||/||T2|| : 5.7284 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 | | 0.972422 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.071264 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.083248 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.061932 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.040383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2618 % Double Excitation Contribution (+/-): 1.8826 % / 2.8556 % ||T1||/||T2|| : 4.4839 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 | | -0.595076 | | 2 3 | 2 1 | 65 | | -0.328136 | | 3 2 | 1 1 | 33 | | -0.594419 | | 3 2 | 2 1 | 34 | | -0.327756 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.044695 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.047884 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.053313 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.044749 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.047927 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.053362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1383 % Double Excitation Contribution (+/-): 1.9329 % / 2.9288 % ||T1||/||T2|| : 4.4237 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 | | 0.605685 | | 2 3 | 2 1 | 65 | | 0.312532 | | 3 2 | 1 1 | 33 | | -0.605935 | | 3 2 | 2 1 | 34 | | -0.312668 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.045802 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.049106 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.054591 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.045788 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.049079 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.054561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044099 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 : -106.0627748963703567 Iter. 1: Coupled cluster CCSD energy : -106.0469188871706052 Iter. 2: Coupled cluster CCSD energy : -106.0504828295480024 Iter. 3: Coupled cluster CCSD energy : -106.0527219310269942 Iter. 4: Coupled cluster CCSD energy : -106.0524761593349439 Iter. 5: Coupled cluster CCSD energy : -106.0523807803251373 Iter. 6: Coupled cluster CCSD energy : -106.0523161968973369 Iter. 7: Coupled cluster CCSD energy : -106.0522772489391343 Iter. 8: Coupled cluster CCSD energy : -106.0522623507355462 Iter. 9: Coupled cluster CCSD energy : -106.0522642548780965 Iter. 10: Coupled cluster CCSD energy : -106.0522626685517338 Iter. 11: Coupled cluster CCSD energy : -106.0522620938915423 Iter. 12: Coupled cluster CCSD energy : -106.0522621355885065 Iter. 13: Coupled cluster CCSD energy : -106.0522616184324107 Iter. 14: Coupled cluster CCSD energy : -106.0522614922924873 Iter. 15: Coupled cluster CCSD energy : -106.0522614850163876 CCSD energy converged to within 0.10D-07 is -106.052261485016 Final 2-norm of the CC vector function: 1.43419143D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7585827803 Total RSTAR energy: -106.0627748964 Total CCSD energy: -106.0522614850 +--------------------------------------------+ ! 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 0.1529161098 4.1610590166 2 0.2019542699 5.4954552313 3 0.2393669661 6.5135064806 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.899345375181824 @@ 1 2 -105.850307215109041 @@ 1 3 -105.812894518957194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6556 % Double Excitation Contribution : 9.3444 % ||T1||/||T2|| : 3.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.654450 | | 1 1 | 3 2 | 59 | | -0.602036 | | 1 1 | 7 2 | 63 | | 0.229919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.071912 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.163660 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.110561 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.090045 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.112152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2096 % Double Excitation Contribution : 7.7904 % ||T1||/||T2|| : 3.4404 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 | | 0.801178 | | 1 1 | 4 2 | 60 | | 0.485840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.088488 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.114998 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.105821 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.078446 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.070713 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.066243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192052 Printed all double excitations greater than 0.055823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3721 % Double Excitation Contribution : 6.6279 % ||T1||/||T2|| : 3.7534 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 | | 0.681366 | | 1 1 | 3 2 | 59 | | 0.523018 | | 1 1 | 6 2 | 62 | | 0.284457 | | 1 1 | 7 2 | 63 | | -0.279684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.076407 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.064143 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.066851 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.075404 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.106524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193259 Printed all double excitations greater than 0.051489 -------------------------- 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 0.1019149112 2.7732458043 2 0.1951415890 5.3100727523 3 0.2343812167 6.3778373380 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.950346573858099 @@ 1 2 -105.857119896066138 @@ 1 3 -105.817880268360469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1354 % Double Excitation Contribution (+/-): 0.1733 % / 0.6912 % ||T1||/||T2|| : 10.7082 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 | | -0.582155 | | 1 1 | 3 2 | 59 | | 0.667488 | | 1 1 | 7 2 | 63 | | -0.383277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.018941 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021744 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0155 % Double Excitation Contribution (+/-): 0.1917 % / 1.7928 % ||T1||/||T2|| : 7.0278 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 | | 0.784728 | | 1 1 | 4 2 | 60 | | 0.535860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.039885 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.055732 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.049138 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.036784 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.036083 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8094 % Double Excitation Contribution (+/-): 0.1808 % / 2.0098 % ||T1||/||T2|| : 6.6820 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 | | 0.781257 | | 1 1 | 3 2 | 59 | | 0.425604 | | 1 1 | 6 2 | 62 | | 0.223679 | | 1 1 | 7 2 | 63 | | -0.304492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.081539 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.068643 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.040784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029602 ******************************************************************************* -------------------------- 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 0.1966550031 5.3512548451 2 0.2712403344 7.3808249524 3 0.3022581111 8.2248615922 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.855606481956457 @@ 2 2 -105.781021150623445 @@ 2 3 -105.750003373900498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2004 % Double Excitation Contribution : 7.7996 % ||T1||/||T2|| : 3.4382 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 | | 0.771215 | | 2 1 | 2 2 | 33 | | 0.536148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.072214 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.085137 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.115061 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.102064 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.073509 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.061043 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.083086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1656 % Double Excitation Contribution : 7.8344 % ||T1||/||T2|| : 3.4299 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 | | -0.549321 | | 2 1 | 2 2 | 33 | | 0.717088 | | 2 1 | 4 2 | 35 | | -0.276476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.097966 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067683 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.059262 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.078364 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.070861 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.079347 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.110907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192006 Printed all double excitations greater than 0.055980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4356 % Double Excitation Contribution : 7.5644 % ||T1||/||T2|| : 3.4957 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 | | 0.930806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.099427 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.134037 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.120817 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.089413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.192287 Printed all double excitations greater than 0.055007 ******************************************************************************* -------------------------- 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 0.1934458925 5.2639305044 2 0.2685466440 7.3075259082 3 0.3003954919 8.1741771451 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.858815592525858 @@ 2 2 -105.783714841015609 @@ 2 3 -105.751865993115658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9158 % Double Excitation Contribution (+/-): 0.1776 % / 1.9066 % ||T1||/||T2|| : 6.8542 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 | | 0.771240 | | 2 1 | 2 2 | 33 | | 0.573914 | | 2 1 | 4 2 | 35 | | -0.205337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.036656 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.040989 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.055853 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.050271 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.036622 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.029113 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.040338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8632 % Double Excitation Contribution (+/-): 0.1814 % / 1.9554 % ||T1||/||T2|| : 6.7675 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 | | -0.593454 | | 2 1 | 2 2 | 33 | | 0.709034 | | 2 1 | 4 2 | 35 | | -0.301346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045551 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.033209 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.032456 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.044172 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.039495 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.037885 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.050711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8979 % Double Excitation Contribution (+/-): 0.1857 % / 1.9163 % ||T1||/||T2|| : 6.8244 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 | | 0.955034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.049872 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.067472 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.060676 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028997 ******************************************************************************* -------------------------- 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 0.1966550031 5.3512548451 2 0.2712403344 7.3808249524 3 0.3022581111 8.2248615922 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.855606481956457 @@ 3 2 -105.781021150623474 @@ 3 3 -105.750003373900441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2004 % Double Excitation Contribution : 7.7996 % ||T1||/||T2|| : 3.4382 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 | | 0.771215 | | 3 1 | 2 2 | 33 | | 0.536148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.072214 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.085137 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.115061 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.102064 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.073509 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.061043 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.083086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1656 % Double Excitation Contribution : 7.8344 % ||T1||/||T2|| : 3.4299 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 | | -0.549321 | | 3 1 | 2 2 | 33 | | 0.717088 | | 3 1 | 4 2 | 35 | | -0.276476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.097966 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067683 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.059262 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.078364 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.070861 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.079347 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.110907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192006 Printed all double excitations greater than 0.055980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4356 % Double Excitation Contribution : 7.5644 % ||T1||/||T2|| : 3.4957 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 | | 0.930806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.099427 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.134037 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.120817 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.089413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.192287 Printed all double excitations greater than 0.055007 ******************************************************************************* -------------------------- 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 0.1934458925 5.2639305044 2 0.2685466440 7.3075259082 3 0.3003954919 8.1741771451 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.858815592525858 @@ 3 2 -105.783714841015637 @@ 3 3 -105.751865993115587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9158 % Double Excitation Contribution (+/-): 0.1776 % / 1.9066 % ||T1||/||T2|| : 6.8542 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 | | 0.771240 | | 3 1 | 2 2 | 33 | | 0.573914 | | 3 1 | 4 2 | 35 | | -0.205337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.036656 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.040989 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.055853 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.050271 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.036622 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.029113 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.040338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8632 % Double Excitation Contribution (+/-): 0.1814 % / 1.9554 % ||T1||/||T2|| : 6.7675 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 | | -0.593454 | | 3 1 | 2 2 | 33 | | 0.709034 | | 3 1 | 4 2 | 35 | | -0.301346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045551 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.033209 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.032456 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.044172 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.039495 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.037885 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.050711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8979 % Double Excitation Contribution (+/-): 0.1857 % / 1.9163 % ||T1||/||T2|| : 6.8244 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 | | 0.955034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.049872 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.067472 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.060676 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028997 ******************************************************************************* -------------------------- 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 0.2984603629 8.1215196054 2 0.5426423855 14.7660504394 3 0.5747002583 15.6383895329 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.753801122149682 @@ 4 2 -105.509619099554556 @@ 4 3 -105.477561226763612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4165 % Double Excitation Contribution : 7.5835 % ||T1||/||T2|| : 3.4909 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 | | 0.945637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.102240 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.138914 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.123409 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.088981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192267 Printed all double excitations greater than 0.055076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7569 % Double Excitation Contribution : 7.2431 % ||T1||/||T2|| : 3.5786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.853313 | | 4 1 | 3 2 | 19 | | -0.388127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.087491 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.119792 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.107365 | | 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.075982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192621 Printed all double excitations greater than 0.053826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3080 % Double Excitation Contribution : 7.6920 % ||T1||/||T2|| : 3.4642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.370369 | | 4 1 | 3 2 | 19 | | -0.838194 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.061255 | | 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | -0.080220 | | 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.089878 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | -0.123011 | | 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.110410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.192154 Printed all double excitations greater than 0.055469 ******************************************************************************* -------------------------- 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 0.2984031889 8.1199638228 2 0.5429455716 14.7743005541 3 0.5736767368 15.6105380961 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.753858296111730 @@ 4 2 -105.509315913409637 @@ 4 3 -105.478584748262890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8441 % Double Excitation Contribution (+/-): 0.1899 % / 1.9660 % ||T1||/||T2|| : 6.7368 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 | | 0.972957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.051703 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.070387 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.063201 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.045797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9832 % Double Excitation Contribution (+/-): 0.1765 % / 1.8404 % ||T1||/||T2|| : 6.9701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.878191 | | 4 1 | 3 2 | 19 | | -0.396918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.044418 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.060336 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.053618 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | -0.038786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8330 % Double Excitation Contribution (+/-): 0.4921 % / 1.6750 % ||T1||/||T2|| : 6.7191 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 | | -0.420779 | | 2 3 | 2 1 | 65 | | -0.322656 | | 3 2 | 1 1 | 33 | | -0.420937 | | 3 2 | 2 1 | 34 | | -0.322960 | | 4 1 | 2 2 | 18 | | 0.248888 | | 4 1 | 3 2 | 19 | | 0.547331 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.039783 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | 0.035704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029442 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 : -106.0522614850163876 Iter. 1: Coupled cluster CC3 energy : -106.0637955311546818 Iter. 2: Coupled cluster CC3 energy : -106.0629775392806380 Iter. 3: Coupled cluster CC3 energy : -106.0631881826561056 Iter. 4: Coupled cluster CC3 energy : -106.0633641203066020 Iter. 5: Coupled cluster CC3 energy : -106.0634129409459803 Iter. 6: Coupled cluster CC3 energy : -106.0634014332298989 Iter. 7: Coupled cluster CC3 energy : -106.0634113688644931 Iter. 8: Coupled cluster CC3 energy : -106.0634167465434103 Iter. 9: Coupled cluster CC3 energy : -106.0634150401221945 Iter. 10: Coupled cluster CC3 energy : -106.0634155362262447 Iter. 11: Coupled cluster CC3 energy : -106.0634155874290627 Iter. 12: Coupled cluster CC3 energy : -106.0634155188101744 Iter. 13: Coupled cluster CC3 energy : -106.0634155572001589 Iter. 14: Coupled cluster CC3 energy : -106.0634155801130873 Iter. 15: Coupled cluster CC3 energy : -106.0634155903800320 Iter. 16: Coupled cluster CC3 energy : -106.0634155935267842 CC3 energy converged to within 0.10D-07 is -106.063415593527 Final 2-norm of the CC vector function: 5.02727831D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7585827803 Total RSTAR energy: -106.0522614850 Total CC3 energy: -106.0634155935 +--------------------------------------------+ ! 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= 0.239367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1468536809 3.9960919339 2 0.1987989302 5.4095940705 3 0.2368188318 6.4441682198 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.916561912617894 @@ 1 2 -105.864616663314095 @@ 1 3 -105.826596761744142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9001 % Double Excitation Contribution : 15.0999 % ||T1||/||T2|| : 2.3712 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 | | 0.630224 | | 1 1 | 3 2 | 59 | | -0.586290 | | 1 1 | 7 2 | 63 | | 0.227323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.099803 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.223048 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.143490 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.120241 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.142379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.184283 Printed all double excitations greater than 0.077717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8870 % Double Excitation Contribution : 13.1130 % ||T1||/||T2|| : 2.5741 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 | | 0.772391 | | 1 1 | 4 2 | 60 | | 0.478268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.127456 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.079052 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.162651 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.141285 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.092197 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.099445 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.087772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.186426 Printed all double excitations greater than 0.072424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0643 % Double Excitation Contribution : 10.9357 % ||T1||/||T2|| : 2.8538 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 | | 0.665960 | | 1 1 | 3 2 | 59 | | 0.508963 | | 1 1 | 6 2 | 62 | | 0.277475 | | 1 1 | 7 2 | 63 | | -0.275469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.113410 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.073426 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.089069 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.080852 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.103798 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.141176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.188748 Printed all double excitations greater than 0.066138 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= 0.236819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146861 3.996298 2 0.198807 5.409801 3 0.236824 6.444318 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.826591241782694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9008 % Double Excitation Contribution : 15.0992 % ||T1||/||T2|| : 2.3713 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 | | 0.630216 | | 1 1 | 3 2 | 59 | | -0.586297 | | 1 1 | 7 2 | 63 | | 0.227334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.099781 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.223035 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.143478 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.120253 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.142394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.184283 Printed all double excitations greater than 0.077715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8951 % Double Excitation Contribution : 13.1049 % ||T1||/||T2|| : 2.5750 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 | | 0.772434 | | 1 1 | 4 2 | 60 | | 0.478282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.127398 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.079019 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.162583 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.141248 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.092186 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.099414 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.087749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.186435 Printed all double excitations greater than 0.072401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0709 % Double Excitation Contribution : 10.9291 % ||T1||/||T2|| : 2.8548 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 | | 0.666012 | | 1 1 | 3 2 | 59 | | 0.508971 | | 1 1 | 6 2 | 62 | | 0.277473 | | 1 1 | 7 2 | 63 | | -0.275453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.113343 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.073394 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.089039 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.080843 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.103761 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.141131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.188755 Printed all double excitations greater than 0.066118 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= 0.198807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146958 3.998922 2 0.198869 5.411487 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.864547092117263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0519 % Double Excitation Contribution : 14.9481 % ||T1||/||T2|| : 2.3853 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 | | 0.630802 | | 1 1 | 3 2 | 59 | | -0.586782 | | 1 1 | 7 2 | 63 | | 0.227522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.099070 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.221571 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.142749 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.119541 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.141770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.184447 Printed all double excitations greater than 0.077326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0308 % Double Excitation Contribution : 12.9692 % ||T1||/||T2|| : 2.5905 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 | | 0.773114 | | 1 1 | 4 2 | 60 | | 0.478561 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.126412 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.078465 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.161421 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.140467 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.091970 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.098770 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.087329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.186581 Printed all double excitations greater than 0.072026 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147084 4.002355 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147084 4.002347 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 -105.916332057482961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2339 % Double Excitation Contribution : 14.7661 % ||T1||/||T2|| : 2.4026 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 | | 0.631444 | | 1 1 | 3 2 | 59 | | -0.587387 | | 1 1 | 7 2 | 63 | | 0.227788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.098179 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.219781 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.141851 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.118699 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.141038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.184644 Printed all double excitations greater than 0.076853 -------------------------- 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= 0.234381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1056221254 2.8741242357 2 0.1941732517 5.2837229541 3 0.2321917162 6.3182580003 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.957793468112229 @@ 1 2 -105.869242341869636 @@ 1 3 -105.831223877310592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8362 % Double Excitation Contribution (+/-): 0.2338 % / 0.9300 % ||T1||/||T2|| : 9.2156 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 | | -0.582893 | | 1 1 | 3 2 | 59 | | 0.665156 | | 1 1 | 7 2 | 63 | | -0.381945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.025094 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026114 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5027 % Double Excitation Contribution (+/-): 0.2979 % / 3.1994 % ||T1||/||T2|| : 5.2529 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 | | 0.783511 | | 1 1 | 4 2 | 60 | | 0.528737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.060292 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037679 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.082149 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.068563 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.045007 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.052096 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.042764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0971 % Double Excitation Contribution (+/-): 0.2971 % / 3.6058 % ||T1||/||T2|| : 4.9620 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 | | 0.771569 | | 1 1 | 3 2 | 59 | | 0.427822 | | 1 1 | 6 2 | 62 | | 0.223910 | | 1 1 | 7 2 | 63 | | -0.303807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.119289 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.096138 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.049783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196058 Printed all double excitations greater than 0.039512 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= 0.232192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105615 2.873936 2 0.194160 5.283367 3 0.232177 6.317871 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.831238095075491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8362 % Double Excitation Contribution (+/-): 0.2338 % / 0.9300 % ||T1||/||T2|| : 9.2155 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 | | -0.582903 | | 1 1 | 3 2 | 59 | | 0.665150 | | 1 1 | 7 2 | 63 | | -0.381940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.025095 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026115 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5027 % Double Excitation Contribution (+/-): 0.2979 % / 3.1994 % ||T1||/||T2|| : 5.2530 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 | | 0.783511 | | 1 1 | 4 2 | 60 | | 0.528737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.060292 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037679 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.082149 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.068563 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.045007 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.052095 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.042764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0971 % Double Excitation Contribution (+/-): 0.2971 % / 3.6058 % ||T1||/||T2|| : 4.9620 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 | | 0.771556 | | 1 1 | 3 2 | 59 | | 0.427837 | | 1 1 | 6 2 | 62 | | 0.223912 | | 1 1 | 7 2 | 63 | | -0.303815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.119289 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.096138 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.049782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196058 Printed all double excitations greater than 0.039512 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= 0.194160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105580 2.872985 2 0.194197 5.284370 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.869218547462467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8424 % Double Excitation Contribution (+/-): 0.2324 % / 0.9251 % ||T1||/||T2|| : 9.2406 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 | | -0.582966 | | 1 1 | 3 2 | 59 | | 0.665169 | | 1 1 | 7 2 | 63 | | -0.381893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024969 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026042 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5457 % Double Excitation Contribution (+/-): 0.2950 % / 3.1593 % ||T1||/||T2|| : 5.2868 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 | | 0.783686 | | 1 1 | 4 2 | 60 | | 0.528835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.059744 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037347 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.081462 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.068102 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.044858 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.051691 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.042499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037171 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105495 2.870678 Converged root to diff. 0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.957920122584369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8553 % Double Excitation Contribution (+/-): 0.2296 % / 0.9150 % ||T1||/||T2|| : 9.2931 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 | | -0.583074 | | 1 1 | 3 2 | 59 | | 0.665236 | | 1 1 | 7 2 | 63 | | -0.381794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024701 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025888 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021398 ******************************************************************************* -------------------------- 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= 0.302258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1938650323 5.2753358801 2 0.2685566638 7.3077985614 3 0.2997771801 8.1573520249 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.869550561178613 @@ 2 2 -105.794858929705057 @@ 2 3 -105.763638413434535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7249 % Double Excitation Contribution : 13.2751 % ||T1||/||T2|| : 2.5560 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 | | 0.744594 | | 2 1 | 2 2 | 33 | | 0.524146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095746 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.123495 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.163921 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.138312 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.087091 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.085982 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.114771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.186252 Printed all double excitations greater than 0.072870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7043 % Double Excitation Contribution : 13.2957 % ||T1||/||T2|| : 2.5537 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 | | -0.534830 | | 2 1 | 2 2 | 33 | | 0.691331 | | 2 1 | 4 2 | 35 | | -0.270171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.128248 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078762 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.088622 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.116095 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.099092 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.112213 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.152268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.186230 Printed all double excitations greater than 0.072926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3838 % Double Excitation Contribution : 12.6162 % ||T1||/||T2|| : 2.6318 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 | | 0.902825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.141755 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.187239 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.160118 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.104806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.186959 Printed all double excitations greater than 0.071039 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= 0.299777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193872 5.275516 2 0.268564 7.308006 3 0.299784 8.157544 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.763631364073404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7333 % Double Excitation Contribution : 13.2667 % ||T1||/||T2|| : 2.5569 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 | | 0.744635 | | 2 1 | 2 2 | 33 | | 0.524167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095726 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.123433 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.163848 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.138275 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.087080 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.085944 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.114737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.186261 Printed all double excitations greater than 0.072847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7127 % Double Excitation Contribution : 13.2873 % ||T1||/||T2|| : 2.5546 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 | | -0.534862 | | 2 1 | 2 2 | 33 | | 0.691363 | | 2 1 | 4 2 | 35 | | -0.270170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.128218 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078753 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.088568 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.116048 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.099056 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.112164 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.152219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.186239 Printed all double excitations greater than 0.072903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3911 % Double Excitation Contribution : 12.6089 % ||T1||/||T2|| : 2.6327 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 | | 0.902859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.141694 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.187172 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.160078 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.104795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.186966 Printed all double excitations greater than 0.071018 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= 0.268564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193925 5.276963 2 0.268614 7.309362 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.794801483485173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8513 % Double Excitation Contribution : 13.1487 % ||T1||/||T2|| : 2.5701 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 | | 0.745192 | | 2 1 | 2 2 | 33 | | 0.524473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095337 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.122611 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.162842 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.137590 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.086895 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.085471 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.114162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.186388 Printed all double excitations greater than 0.072522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8294 % Double Excitation Contribution : 13.1706 % ||T1||/||T2|| : 2.5676 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 | | -0.535245 | | 2 1 | 2 2 | 33 | | 0.691848 | | 2 1 | 4 2 | 35 | | -0.270268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.127708 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078618 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.087918 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.115221 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.098493 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.111516 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.151454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.186365 Printed all double excitations greater than 0.072583 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194051 5.280408 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194051 5.280399 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.869364477366020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1126 % Double Excitation Contribution : 12.8874 % ||T1||/||T2|| : 2.5999 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 | | 0.746463 | | 2 1 | 2 2 | 33 | | 0.525079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.094439 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.120819 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.160630 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.136078 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.086472 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.084411 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.112866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.186668 Printed all double excitations greater than 0.071798 ******************************************************************************* -------------------------- 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= 0.300395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1918114574 5.2194552634 2 0.2666946527 7.2571306601 3 0.2986127811 8.1256671167 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.871604136117057 @@ 2 2 -105.796720940873229 @@ 2 3 -105.764802812418367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2486 % Double Excitation Contribution (+/-): 0.2795 % / 3.4719 % ||T1||/||T2|| : 5.0652 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 | | 0.767600 | | 2 1 | 2 2 | 33 | | 0.566270 | | 2 1 | 4 2 | 35 | | -0.201028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049941 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.062478 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.083084 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.070512 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.044810 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.043619 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.058584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1856 % Double Excitation Contribution (+/-): 0.2933 % / 3.5210 % ||T1||/||T2|| : 5.0216 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 | | -0.582629 | | 2 1 | 2 2 | 33 | | 0.708110 | | 2 1 | 4 2 | 35 | | -0.299000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062899 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.040094 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.048917 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.064922 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.055100 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.055858 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.073946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3388 % Double Excitation Contribution (+/-): 0.2902 % / 3.3710 % ||T1||/||T2|| : 5.1297 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 | | 0.947688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.073527 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.097265 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082850 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.054215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038268 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= 0.298613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191800 5.219150 2 0.266683 7.256821 3 0.298602 8.125381 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.764813342351403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2486 % Double Excitation Contribution (+/-): 0.2795 % / 3.4719 % ||T1||/||T2|| : 5.0652 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 | | 0.767612 | | 2 1 | 2 2 | 33 | | 0.566256 | | 2 1 | 4 2 | 35 | | -0.201023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049940 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.062479 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.083085 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.070513 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.044810 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.043618 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.058583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1856 % Double Excitation Contribution (+/-): 0.2933 % / 3.5210 % ||T1||/||T2|| : 5.0216 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 | | -0.582611 | | 2 1 | 2 2 | 33 | | 0.708121 | | 2 1 | 4 2 | 35 | | -0.299004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062900 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.040094 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.048915 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.064920 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.055098 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.055859 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.073947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3388 % Double Excitation Contribution (+/-): 0.2902 % / 3.3710 % ||T1||/||T2|| : 5.1297 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 | | 0.947688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.073527 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.097265 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082850 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.054215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038268 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= 0.266683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191849 5.220472 2 0.266737 7.258294 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.796678173427537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2901 % Double Excitation Contribution (+/-): 0.2770 % / 3.4329 % ||T1||/||T2|| : 5.0946 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 | | 0.767710 | | 2 1 | 2 2 | 33 | | 0.566453 | | 2 1 | 4 2 | 35 | | -0.201114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049689 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.061960 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.082455 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.070087 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.044678 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.043292 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.058197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2265 % Double Excitation Contribution (+/-): 0.2905 % / 3.4830 % ||T1||/||T2|| : 5.0498 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 | | -0.582919 | | 2 1 | 2 2 | 33 | | 0.708148 | | 2 1 | 4 2 | 35 | | -0.298987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062565 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.039995 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.048517 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.064441 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.054772 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.055468 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.073456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038851 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191926 5.222585 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.871489119192972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3750 % Double Excitation Contribution (+/-): 0.2720 % / 3.3530 % ||T1||/||T2|| : 5.1562 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 | | 0.768071 | | 2 1 | 2 2 | 33 | | 0.566658 | | 2 1 | 4 2 | 35 | | -0.201216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049152 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.060908 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.081171 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.069211 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.044401 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.042612 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.057382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038079 ******************************************************************************* -------------------------- 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= 0.302258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1938650323 5.2753358801 2 0.2685566638 7.3077985614 3 0.2997771801 8.1573520249 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.869550561178613 @@ 3 2 -105.794858929705100 @@ 3 3 -105.763638413434549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7249 % Double Excitation Contribution : 13.2751 % ||T1||/||T2|| : 2.5560 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 | | 0.744594 | | 3 1 | 2 2 | 33 | | 0.524146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095746 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.123495 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.163921 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.138312 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.087091 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.085982 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.114771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.186252 Printed all double excitations greater than 0.072870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7043 % Double Excitation Contribution : 13.2957 % ||T1||/||T2|| : 2.5537 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 | | -0.534830 | | 3 1 | 2 2 | 33 | | 0.691331 | | 3 1 | 4 2 | 35 | | -0.270171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.128248 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078762 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.088622 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.116095 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.099092 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.112213 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.152268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.186230 Printed all double excitations greater than 0.072926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3838 % Double Excitation Contribution : 12.6162 % ||T1||/||T2|| : 2.6318 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 | | 0.902825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.141755 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.187239 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.160118 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.104806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.186959 Printed all double excitations greater than 0.071039 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= 0.299777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193872 5.275516 2 0.268564 7.308006 3 0.299784 8.157544 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.763631364073404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7333 % Double Excitation Contribution : 13.2667 % ||T1||/||T2|| : 2.5569 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 | | 0.744635 | | 3 1 | 2 2 | 33 | | 0.524167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095726 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.123433 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.163848 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.138275 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.087080 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.085944 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.114737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.186261 Printed all double excitations greater than 0.072847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7127 % Double Excitation Contribution : 13.2873 % ||T1||/||T2|| : 2.5546 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 | | -0.534862 | | 3 1 | 2 2 | 33 | | 0.691363 | | 3 1 | 4 2 | 35 | | -0.270170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.128218 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078753 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.088568 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.116048 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.099056 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.112164 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.152219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.186239 Printed all double excitations greater than 0.072903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3911 % Double Excitation Contribution : 12.6089 % ||T1||/||T2|| : 2.6327 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 | | 0.902859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.141694 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.187172 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.160078 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.104795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.186966 Printed all double excitations greater than 0.071018 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= 0.268564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193925 5.276963 2 0.268614 7.309362 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.794801483485216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8513 % Double Excitation Contribution : 13.1487 % ||T1||/||T2|| : 2.5701 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 | | 0.745192 | | 3 1 | 2 2 | 33 | | 0.524473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095337 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.122611 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.162842 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.137590 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.086895 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.085471 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.114162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.186388 Printed all double excitations greater than 0.072522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8294 % Double Excitation Contribution : 13.1706 % ||T1||/||T2|| : 2.5676 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 | | -0.535245 | | 3 1 | 2 2 | 33 | | 0.691848 | | 3 1 | 4 2 | 35 | | -0.270268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.127708 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078618 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.087918 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.115221 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.098493 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.111516 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.151454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.186365 Printed all double excitations greater than 0.072583 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194051 5.280408 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194051 5.280399 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.869364477366020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1126 % Double Excitation Contribution : 12.8874 % ||T1||/||T2|| : 2.5999 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 | | 0.746463 | | 3 1 | 2 2 | 33 | | 0.525079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.094439 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.120819 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.160630 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.136078 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.086472 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.084411 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.112866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.186668 Printed all double excitations greater than 0.071798 ******************************************************************************* -------------------------- 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= 0.300395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1918114574 5.2194552634 2 0.2666946527 7.2571306601 3 0.2986127811 8.1256671167 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.871604136117057 @@ 3 2 -105.796720940873257 @@ 3 3 -105.764802812418381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2486 % Double Excitation Contribution (+/-): 0.2795 % / 3.4719 % ||T1||/||T2|| : 5.0652 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 | | 0.767600 | | 3 1 | 2 2 | 33 | | 0.566270 | | 3 1 | 4 2 | 35 | | -0.201028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049941 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.062478 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.083084 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.070512 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.044810 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.043619 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.058584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1856 % Double Excitation Contribution (+/-): 0.2933 % / 3.5210 % ||T1||/||T2|| : 5.0216 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 | | -0.582629 | | 3 1 | 2 2 | 33 | | 0.708110 | | 3 1 | 4 2 | 35 | | -0.299000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062899 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.040094 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.048917 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.064922 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.055100 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.055858 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.073946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3388 % Double Excitation Contribution (+/-): 0.2902 % / 3.3710 % ||T1||/||T2|| : 5.1297 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 | | 0.947688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.073527 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.097265 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082850 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.054215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038268 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= 0.298613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191800 5.219150 2 0.266683 7.256821 3 0.298602 8.125381 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.764813342351417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2486 % Double Excitation Contribution (+/-): 0.2795 % / 3.4719 % ||T1||/||T2|| : 5.0652 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 | | 0.767612 | | 3 1 | 2 2 | 33 | | 0.566256 | | 3 1 | 4 2 | 35 | | -0.201023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049940 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.062479 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.083085 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.070513 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.044810 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.043618 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.058583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1856 % Double Excitation Contribution (+/-): 0.2933 % / 3.5210 % ||T1||/||T2|| : 5.0216 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 | | -0.582611 | | 3 1 | 2 2 | 33 | | 0.708121 | | 3 1 | 4 2 | 35 | | -0.299004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062900 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.040094 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.048915 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.064920 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.055098 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.055859 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.073947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3388 % Double Excitation Contribution (+/-): 0.2902 % / 3.3710 % ||T1||/||T2|| : 5.1297 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 | | 0.947688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.073527 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.097265 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082850 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.054215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038268 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= 0.266683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191849 5.220472 2 0.266737 7.258294 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.796678173427580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2901 % Double Excitation Contribution (+/-): 0.2770 % / 3.4329 % ||T1||/||T2|| : 5.0946 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 | | 0.767710 | | 3 1 | 2 2 | 33 | | 0.566453 | | 3 1 | 4 2 | 35 | | -0.201114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049689 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.061960 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.082455 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.070087 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.044678 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.043292 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.058197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2265 % Double Excitation Contribution (+/-): 0.2905 % / 3.4830 % ||T1||/||T2|| : 5.0498 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 | | -0.582919 | | 3 1 | 2 2 | 33 | | 0.708148 | | 3 1 | 4 2 | 35 | | -0.298987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062565 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.039995 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.048517 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.064441 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.054772 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.055468 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.073456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038851 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191926 5.222585 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.871489119192972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3750 % Double Excitation Contribution (+/-): 0.2720 % / 3.3530 % ||T1||/||T2|| : 5.1562 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 | | 0.768071 | | 3 1 | 2 2 | 33 | | 0.566658 | | 3 1 | 4 2 | 35 | | -0.201216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049152 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.060908 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.081171 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.069211 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.044401 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.042612 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.057382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038079 ******************************************************************************* -------------------------- 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= 0.574700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2956238474 8.0443340935 2 0.5403357433 14.7032835120 3 0.5597491062 15.2315479887 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.767791746114980 @@ 4 2 -105.523079850275906 @@ 4 3 -105.503666487373351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0098 % Double Excitation Contribution : 13.9902 % ||T1||/||T2|| : 2.4795 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 | | 0.912103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.156320 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.206700 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.173130 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.107484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.185483 Printed all double excitations greater than 0.074807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8773 % Double Excitation Contribution : 12.1227 % ||T1||/||T2|| : 2.6924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.833509 | | 4 1 | 3 2 | 19 | | -0.372798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.125745 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.167293 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.141603 | | 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.089584 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | -0.069817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.187486 Printed all double excitations greater than 0.069635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5005 % Double Excitation Contribution : 15.4995 % ||T1||/||T2|| : 2.3349 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 | | -0.520789 | | 2 3 | 2 1 | 65 | | -0.358184 | | 3 2 | 1 1 | 33 | | -0.520782 | | 3 2 | 2 1 | 34 | | -0.358189 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.098663 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.127814 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.101549 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.080866 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.098665 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.127815 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.101550 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.080865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.183848 Printed all double excitations greater than 0.078739 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= 0.559749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295656 8.045208 2 0.540354 14.703790 3 0.560036 15.239361 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= 0.560036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295655 8.045175 2 0.540354 14.703773 3 0.560032 15.239254 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.503383292963449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0893 % Double Excitation Contribution : 13.9107 % ||T1||/||T2|| : 2.4877 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 | | 0.912524 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.155690 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.205944 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.172626 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.107349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.185569 Printed all double excitations greater than 0.074594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9260 % Double Excitation Contribution : 12.0740 % ||T1||/||T2|| : 2.6986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.833723 | | 4 1 | 3 2 | 19 | | -0.372897 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.125403 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.166889 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.141345 | | 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.089511 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | -0.069654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.187538 Printed all double excitations greater than 0.069495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6856 % Double Excitation Contribution : 15.3144 % ||T1||/||T2|| : 2.3515 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 | | -0.521162 | | 2 3 | 2 1 | 65 | | -0.358718 | | 3 2 | 1 1 | 33 | | -0.521159 | | 3 2 | 2 1 | 34 | | -0.358718 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.097606 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.126580 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.100805 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.080266 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.097607 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.126581 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.100806 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.080266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.184050 Printed all double excitations greater than 0.078267 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= 0.540354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295698 8.046351 2 0.540378 14.704442 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.523037279663285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1896 % Double Excitation Contribution : 13.8104 % ||T1||/||T2|| : 2.4982 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 | | 0.913054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.154883 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.204986 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.171995 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.107183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.185677 Printed all double excitations greater than 0.074325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9878 % Double Excitation Contribution : 12.0122 % ||T1||/||T2|| : 2.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.833991 | | 4 1 | 3 2 | 19 | | -0.373022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.124972 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.166380 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.141015 | | 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.089411 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | -0.069445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.187604 Printed all double excitations greater than 0.069317 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296122 8.057899 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296121 8.057871 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.767294255648054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2194 % Double Excitation Contribution : 12.7806 % ||T1||/||T2|| : 2.6123 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 | | 0.918498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.146546 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.194977 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.165275 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.105302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.186783 Printed all double excitations greater than 0.071500 ******************************************************************************* -------------------------- 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= 0.573677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2959485776 8.0531704511 2 0.5411260664 14.7247892990 3 0.5576501870 15.1744334945 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.767467015941321 @@ 4 2 -105.522289527122226 @@ 4 3 -105.505765406480776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7947 % Double Excitation Contribution (+/-): 0.3298 % / 3.8755 % ||T1||/||T2|| : 4.7728 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 | | 0.962832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.082330 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.108869 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.091262 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.056716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195750 Printed all double excitations greater than 0.041014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4594 % Double Excitation Contribution (+/-): 0.2763 % / 3.2643 % ||T1||/||T2|| : 5.2195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.873703 | | 4 1 | 3 2 | 19 | | -0.390583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.065813 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.087275 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.073514 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | -0.046750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196427 Printed all double excitations greater than 0.037633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8505 % Double Excitation Contribution (+/-): 3.0083 % / 4.1413 % ||T1||/||T2|| : 3.6037 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 | | -0.534167 | | 2 3 | 2 1 | 65 | | -0.384932 | | 3 2 | 1 1 | 33 | | -0.534355 | | 3 2 | 2 1 | 34 | | -0.385040 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.062478 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.065680 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.062455 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.065657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.192718 Printed all double excitations greater than 0.053477 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= 0.557650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295977 8.053954 2 0.541139 14.725139 3 0.557945 15.182460 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= 0.557945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295980 8.054017 2 0.541141 14.725183 3 0.557949 15.182558 Converged root to diff. -0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.505466826976374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8228 % Double Excitation Contribution (+/-): 0.3276 % / 3.8495 % ||T1||/||T2|| : 4.7895 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 | | 0.962970 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.081928 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.108408 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.090975 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.056633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195778 Printed all double excitations greater than 0.040876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4758 % Double Excitation Contribution (+/-): 0.2750 % / 3.2492 % ||T1||/||T2|| : 5.2321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.873761 | | 4 1 | 3 2 | 19 | | -0.390627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.065605 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.087031 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.073353 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | -0.046700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9727 % Double Excitation Contribution (+/-): 2.9431 % / 4.0842 % ||T1||/||T2|| : 3.6373 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 | | -0.534210 | | 2 3 | 2 1 | 65 | | -0.385437 | | 3 2 | 1 1 | 33 | | -0.534375 | | 3 2 | 2 1 | 34 | | -0.385547 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.061619 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.064964 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.061600 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.064944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053018 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= 0.541141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296012 8.054892 2 0.541159 14.725683 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.522256689868968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8521 % Double Excitation Contribution (+/-): 0.3256 % / 3.8223 % ||T1||/||T2|| : 4.8071 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 | | 0.963114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.081521 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.107922 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.090657 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.056539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4932 % Double Excitation Contribution (+/-): 0.2738 % / 3.2330 % ||T1||/||T2|| : 5.2456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.873821 | | 4 1 | 3 2 | 19 | | -0.390652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.065389 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.086769 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.073175 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | -0.046644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037453 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296411 8.065761 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296414 8.065829 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.767001826286972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2014 % Double Excitation Contribution (+/-): 0.3018 % / 3.4967 % ||T1||/||T2|| : 5.0325 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 | | 0.964842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.076615 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.101984 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.086674 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.055311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038980 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.7585827803 Total MP2 energy: -106.0571316114 Total CC2 energy: -106.0627748964 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1455759 | 3.96132 | 31950.226 | 90.36 | | ^1A1 | 2 | 0.1833570 | 4.98940 | 40242.202 | 89.60 | | ^1A1 | 3 | 0.2188317 | 5.95471 | 48028.014 | 91.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1036620 | 2.82079 | 22751.185 | 98.95 | | ^3A1 | 2 | 0.1818226 | 4.94764 | 39905.446 | 97.23 | | ^3A1 | 3 | 0.2127088 | 5.78810 | 46684.193 | 96.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1796696 | 4.88906 | 39432.922 | 89.47 | | ^1B1 | 2 | 0.2512889 | 6.83792 | 55151.536 | 89.05 | | ^1B1 | 3 | 0.2861603 | 7.78682 | 62804.915 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1797827 | 4.89213 | 39457.731 | 97.09 | | ^3B1 | 2 | 0.2505172 | 6.81692 | 54982.172 | 96.87 | | ^3B1 | 3 | 0.2866768 | 7.80087 | 62918.276 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1796696 | 4.88906 | 39432.922 | 89.47 | | ^1B2 | 2 | 0.2512889 | 6.83792 | 55151.536 | 89.05 | | ^1B2 | 3 | 0.2861603 | 7.78682 | 62804.915 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1797827 | 4.89213 | 39457.731 | 97.09 | | ^3B2 | 2 | 0.2505172 | 6.81692 | 54982.172 | 96.87 | | ^3B2 | 3 | 0.2866768 | 7.80087 | 62918.276 | 97.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2818019 | 7.66822 | 61848.372 | 90.02 | | ^1A2 | 2 | 0.5251286 | 14.28948 | 115252.398 | 88.99 | | ^1A2 | 3 | 0.5263945 | 14.32392 | 115530.246 | 89.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2833190 | 7.70950 | 62181.325 | 97.04 | | ^3A2 | 2 | 0.5241547 | 14.26298 | 115038.660 | 95.26 | | ^3A2 | 3 | 0.5265588 | 14.32839 | 115566.305 | 95.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.9171989559 2 ^1A1 -105.8794179291 3 ^1A1 -105.8439431594 1 ^3A1 -105.9591128679 2 ^3A1 -105.8809523051 3 ^3A1 -105.8500660590 1 ^1B1 -105.8831052836 2 ^1B1 -105.8114860042 3 ^1B1 -105.7766146448 1 ^3B1 -105.8829922433 2 ^3B1 -105.8122576838 3 ^3B1 -105.7760981354 1 ^1B2 -105.8831052836 2 ^1B2 -105.8114860042 3 ^1B2 -105.7766146448 1 ^3B2 -105.8829922433 2 ^3B2 -105.8122576838 3 ^3B2 -105.7760981354 1 ^1A2 -105.7809729779 2 ^1A2 -105.5376463294 3 ^1A2 -105.5363803568 1 ^3A2 -105.7794559314 2 ^3A2 -105.5386201893 3 ^3A2 -105.5362160623 Total SCF energy: -105.7585827803 Total RSTAR energy: -106.0627748964 Total CCSD energy: -106.0522614850 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1529161 | 4.16106 | 33561.207 | 90.66 | | ^1A1 | 2 | 0.2019543 | 5.49546 | 44323.839 | 92.21 | | ^1A1 | 3 | 0.2393670 | 6.51351 | 52534.976 | 93.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1019149 | 2.77325 | 22367.737 | 99.14 | | ^3A1 | 2 | 0.1951416 | 5.31007 | 42828.628 | 98.02 | | ^3A1 | 3 | 0.2343812 | 6.37784 | 51440.731 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1966550 | 5.35125 | 43160.784 | 92.20 | | ^1B1 | 2 | 0.2712403 | 7.38082 | 59530.372 | 92.17 | | ^1B1 | 3 | 0.3022581 | 8.22486 | 66337.987 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1934459 | 5.26393 | 42456.466 | 97.92 | | ^3B1 | 2 | 0.2685466 | 7.30753 | 58939.175 | 97.86 | | ^3B1 | 3 | 0.3003955 | 8.17418 | 65929.189 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1966550 | 5.35125 | 43160.784 | 92.20 | | ^1B2 | 2 | 0.2712403 | 7.38082 | 59530.372 | 92.17 | | ^1B2 | 3 | 0.3022581 | 8.22486 | 66337.987 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1934459 | 5.26393 | 42456.466 | 97.92 | | ^3B2 | 2 | 0.2685466 | 7.30753 | 58939.175 | 97.86 | | ^3B2 | 3 | 0.3003955 | 8.17418 | 65929.189 | 97.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2984604 | 8.12152 | 65504.478 | 92.42 | | ^1A2 | 2 | 0.5426424 | 14.76605 | 119096.236 | 92.76 | | ^1A2 | 3 | 0.5747003 | 15.63839 | 126132.126 | 92.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2984032 | 8.11996 | 65491.929 | 97.84 | | ^3A2 | 2 | 0.5429456 | 14.77430 | 119162.778 | 97.98 | | ^3A2 | 3 | 0.5736767 | 15.61054 | 125907.489 | 97.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.8993453752 2 ^1A1 -105.8503072151 3 ^1A1 -105.8128945190 1 ^3A1 -105.9503465739 2 ^3A1 -105.8571198961 3 ^3A1 -105.8178802684 1 ^1B1 -105.8556064820 2 ^1B1 -105.7810211506 3 ^1B1 -105.7500033739 1 ^3B1 -105.8588155925 2 ^3B1 -105.7837148410 3 ^3B1 -105.7518659931 1 ^1B2 -105.8556064820 2 ^1B2 -105.7810211506 3 ^1B2 -105.7500033739 1 ^3B2 -105.8588155925 2 ^3B2 -105.7837148410 3 ^3B2 -105.7518659931 1 ^1A2 -105.7538011221 2 ^1A2 -105.5096190996 3 ^1A2 -105.4775612268 1 ^3A2 -105.7538582961 2 ^3A2 -105.5093159134 3 ^3A2 -105.4785847483 Total SCF energy: -105.7585827803 Total RSTAR energy: -106.0522614850 Total CC3 energy: -106.0634155935 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1470835 | 4.00235 | 32281.105 | 85.23 | | ^1A1 | 2 | 0.1988685 | 5.41149 | 43646.591 | 87.03 | | ^1A1 | 3 | 0.2368244 | 6.44432 | 51976.937 | 89.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1054955 | 2.87068 | 23153.579 | 98.86 | | ^3A1 | 2 | 0.1941970 | 5.28437 | 42621.325 | 96.55 | | ^3A1 | 3 | 0.2321775 | 6.31787 | 50957.070 | 96.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1940511 | 5.28040 | 42589.297 | 87.11 | | ^1B1 | 2 | 0.2686141 | 7.30936 | 58953.982 | 86.83 | | ^1B1 | 3 | 0.2997842 | 8.15754 | 65795.033 | 87.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1919265 | 5.22259 | 42122.992 | 96.38 | | ^3B1 | 2 | 0.2667374 | 7.25829 | 58542.096 | 96.23 | | ^3B1 | 3 | 0.2986023 | 8.12538 | 65535.618 | 96.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1940511 | 5.28040 | 42589.297 | 87.11 | | ^1B2 | 2 | 0.2686141 | 7.30936 | 58953.982 | 86.83 | | ^1B2 | 3 | 0.2997842 | 8.15754 | 65795.033 | 87.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1919265 | 5.22259 | 42122.992 | 96.38 | | ^3B2 | 2 | 0.2667374 | 7.25829 | 58542.096 | 96.23 | | ^3B2 | 3 | 0.2986023 | 8.12538 | 65535.618 | 96.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2961213 | 8.05787 | 64991.121 | 87.22 | | ^1A2 | 2 | 0.5403783 | 14.70444 | 118599.330 | 87.99 | | ^1A2 | 3 | 0.5600323 | 15.23925 | 122912.882 | 84.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2964138 | 8.06583 | 65055.302 | 96.20 | | ^3A2 | 2 | 0.5411589 | 14.72568 | 118770.650 | 96.49 | | ^3A2 | 3 | 0.5579488 | 15.18256 | 122455.599 | 92.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.9163320575 2 ^1A1 -105.8645470921 3 ^1A1 -105.8265912418 1 ^3A1 -105.9579201226 2 ^3A1 -105.8692185475 3 ^3A1 -105.8312380951 1 ^1B1 -105.8693644774 2 ^1B1 -105.7948014835 3 ^1B1 -105.7636313641 1 ^3B1 -105.8714891192 2 ^3B1 -105.7966781734 3 ^3B1 -105.7648133424 1 ^1B2 -105.8693644774 2 ^1B2 -105.7948014835 3 ^1B2 -105.7636313641 1 ^3B2 -105.8714891192 2 ^3B2 -105.7966781734 3 ^3B2 -105.7648133424 1 ^1A2 -105.7672942556 2 ^1A2 -105.5230372797 3 ^1A2 -105.5033832930 1 ^3A2 -105.7670018263 2 ^3A2 -105.5222566899 3 ^3A2 -105.5054668270 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25980.581 6546.811 Date and time (Linux) : Wed Jan 22 22:52:14 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 13 minutes 8 seconds Total wall time used in DALTON: 1 hour 49 minutes 9 seconds Date and time (Linux) : Wed Jan 22 22:52:14 2020 Host name : nazare087.cluster