************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 07:30:58 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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 0.26969689 Isotope 1 3 : 0.00000000 0.00000000 -0.73030311 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 -0.7303031074 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.434813 0.000000 1.000000 0.000000 IC 1.434813 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 352226.39 MHz ( 11.749008 cm-1) @ Nuclear repulsion energy : 27.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.23636271 0.60077405 2.00396652 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.04 seconds Total CPU time used in HERMIT: 4.33 seconds Total wall time used in HERMIT: 1.09 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 -26.412946 -3.312766 -1.172966 -0.311519 -0.173064 -0.105938 Huckel EWMO eigenvalues for symmetry : 2 -0.749063 -0.110937 Huckel EWMO eigenvalues for symmetry : 3 -0.749063 -0.110937 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:31:00 2020 Host name : nazare013.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.15 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -101.580985671 8.77D+00 -1.02D+02 4 1 1 0 Virial theorem: -V/T = 1.867933 @ MULPOP Li 0.99; F -0.99; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -103.657283444 2.32D+00 -2.08D+00 4 1 1 0 Virial theorem: -V/T = 1.964468 @ MULPOP Li -1.30; F 1.30; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.015201469 7.60D-01 -3.58D-01 4 1 1 0 Virial theorem: -V/T = 1.941962 @ MULPOP Li -1.96; F 1.96; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.103047482 3.53D-01 -8.78D-02 4 1 1 0 Virial theorem: -V/T = 1.948970 @ MULPOP Li -2.01; F 2.01; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -104.136304336 1.62D-01 -3.33D-02 4 1 1 0 Virial theorem: -V/T = 1.946272 @ MULPOP Li -1.97; F 1.97; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -104.144418145 4.39D-02 -8.11D-03 4 1 1 0 Virial theorem: -V/T = 1.946283 @ MULPOP Li -2.01; F 2.01; ----------------------------------------------------------------------------- @ 7 -104.145089515 1.17D-02 -6.71D-04 4 1 1 0 Virial theorem: -V/T = 1.946373 @ MULPOP Li -2.03; F 2.03; ----------------------------------------------------------------------------- @ 8 -104.145141392 3.98D-03 -5.19D-05 4 1 1 0 Virial theorem: -V/T = 1.946225 @ MULPOP Li -2.04; F 2.04; ----------------------------------------------------------------------------- @ 9 -104.145145219 6.71D-04 -3.83D-06 4 1 1 0 Virial theorem: -V/T = 1.946256 @ MULPOP Li -2.05; F 2.05; ----------------------------------------------------------------------------- @ 10 -104.145145312 1.00D-04 -9.31D-08 4 1 1 0 Virial theorem: -V/T = 1.946247 @ MULPOP Li -2.05; F 2.05; ----------------------------------------------------------------------------- @ 11 -104.145145315 2.64D-05 -2.52D-09 4 1 1 0 Virial theorem: -V/T = 1.946247 @ MULPOP Li -2.05; F 2.05; ----------------------------------------------------------------------------- @ 12 -104.145145315 8.02D-06 -1.20D-10 4 1 1 0 Virial theorem: -V/T = 1.946247 @ MULPOP Li -2.05; F 2.05; ----------------------------------------------------------------------------- @ 13 -104.145145315 9.03D-07 -1.01D-11 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -104.145145314813 9.03D-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 -27.00974734 -4.23142547 -1.71481085 -0.24992307 0.01094450 0.04771145 0.08285637 0.14939067 0.16862541 0.17536519 0.26396634 0.34401631 0.39388375 0.43378646 0.47266791 0.49762634 0.58435787 0.66455808 0.80101663 0.91307507 0.93632939 1.14403125 1.16261981 1.23220469 2 B1 -1.37999327 0.03023922 0.10218315 0.16995168 0.29114173 0.42003209 0.48642233 0.49401797 0.64667752 0.89370902 1.06761751 1.21173350 1.24574847 1.32730931 1.32911006 1.69060468 2.21757934 2.43325522 3.65999025 4.26063327 4.43973725 3 B2 -1.37999327 0.03023922 0.10218315 0.16995168 0.29114173 0.42003209 0.48642233 0.49401797 0.64667752 0.89370902 1.06761751 1.21173350 1.24574847 1.32730931 1.32911006 1.69060468 2.21757934 2.43325522 3.65999025 4.26063327 4.43973725 4 A2 0.16862541 0.43378646 0.49762634 0.91307507 1.14403125 1.24180667 1.32335700 1.77964671 2.53722789 4.51608097 5.78817342 11.07630384 11.42342336 14.47139574 15.03132197 31.31374507 E(LUMO) : 0.01094450 au (symmetry 1) - E(HOMO) : -0.24992307 au (symmetry 1) ------------------------------------------ gap : 0.26086757 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.668 0.937 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.145145314813 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -131.145145314813 @ Final gradient norm: 0.000000902668 Date and time (Linux) : Thu Jan 23 07:31:01 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0171 -1.3687 0.0598 -0.0168 -0.0092 0.1300 0.1305 2 Li :s 0.0354 -0.6716 -0.3896 0.0593 -0.0684 0.2285 0.3118 3 Li :s -0.0144 -1.5725 0.2981 0.1346 12.4149 27.4080 21.2661 4 Li :s -0.0085 -1.5594 0.2868 0.2553 -27.3956 -50.3987 -55.2320 5 Li :s 0.0002 0.0502 -0.0095 0.0834 3.2748 5.4437 4.1548 6 Li :pz -0.0135 -0.3479 0.0032 -0.3534 0.0506 0.0221 -0.1612 7 Li :pz 0.0003 0.0230 -0.0469 -0.0255 -1.4622 1.4249 -6.3148 8 Li :pz 0.0000 0.0004 0.0014 -0.0164 -0.3024 0.5621 -2.6054 9 Li :pz -0.0000 -0.0002 -0.0003 0.0022 0.8369 -0.9061 1.4529 10 Li :dxx 0.0009 0.1325 0.0110 0.0255 0.0416 -0.0038 0.2355 11 Li :dyy 0.0009 0.1325 0.0110 0.0255 0.0416 -0.0038 0.2355 12 Li :dzz -0.0026 0.0640 -0.0158 -0.0155 0.0048 0.1646 -0.3508 13 Li :dxx 0.0036 0.4007 -0.0795 0.0436 0.6369 0.3119 1.6663 14 Li :dyy 0.0036 0.4007 -0.0795 0.0436 0.6369 0.3119 1.6663 15 Li :dzz 0.0034 0.4414 -0.0966 0.0656 0.4114 0.5136 2.3396 16 Li :dxx 0.0014 0.2419 -0.0443 0.0253 3.0328 5.5893 6.5644 17 Li :dyy 0.0014 0.2419 -0.0443 0.0253 3.0328 5.5893 6.5644 18 Li :dzz 0.0014 0.2388 -0.0438 0.0149 3.1809 5.4796 6.2847 19 Li :fxxz -0.0002 -0.0072 0.0089 -0.0129 0.1053 -0.0519 0.3379 20 Li :fyyz -0.0002 -0.0072 0.0089 -0.0129 0.1053 -0.0519 0.3379 21 Li :fzzz -0.0012 -0.0231 -0.0021 -0.0169 0.0890 0.0286 0.2446 22 Li :fxxz -0.0000 -0.0012 0.0015 -0.0034 0.1441 -0.1551 0.6770 23 Li :fyyz -0.0000 -0.0012 0.0015 -0.0034 0.1441 -0.1551 0.6770 24 Li :fzzz -0.0001 -0.0010 0.0010 -0.0025 0.1601 -0.1363 0.6513 25 Li :g500 -0.0001 -0.0037 0.0014 0.0013 -0.0115 -0.0034 0.0008 26 Li :g500 -0.0001 -0.0074 0.0029 0.0025 -0.0230 -0.0068 0.0016 27 Li :g500 -0.0002 -0.0125 0.0041 -0.0010 -0.0064 -0.0015 -0.0812 28 Li :g500 -0.0001 -0.0037 0.0014 0.0013 -0.0115 -0.0034 0.0008 29 Li :g500 -0.0002 -0.0125 0.0041 -0.0010 -0.0064 -0.0015 -0.0812 30 Li :g500 -0.0003 -0.0119 0.0011 -0.0029 0.0056 0.0157 -0.0942 31 F :s -1.0018 0.0142 -0.0002 -0.0049 0.0021 -0.0012 0.0074 32 F :s -0.0116 -0.5092 -0.8449 -0.2915 0.0001 0.0603 0.0813 33 F :s -0.0006 -0.0165 -0.0110 -0.0199 -0.0127 0.0483 -0.0708 34 F :s 0.0178 0.5305 -0.0770 0.0807 0.2256 0.0836 0.6110 35 F :s 0.0167 0.6020 -0.3018 0.3333 0.9185 -0.7606 5.5336 36 F :pz 0.0340 0.4622 -0.5629 0.1940 -0.0832 -0.0309 0.0917 37 F :pz -0.0189 -0.0069 -0.0083 0.0268 0.0249 0.0666 0.1063 38 F :pz -0.0229 -0.5043 0.2807 -0.1880 -0.1012 -0.3394 -0.5889 39 F :pz -0.0027 -0.0914 0.2461 -0.0923 -0.1210 -0.8902 0.0554 43 F :dxx -0.0011 0.0218 -0.0071 0.0050 -0.0032 0.0024 -0.0044 44 F :dyy -0.0011 0.0218 -0.0071 0.0050 -0.0032 0.0024 -0.0044 45 F :dzz 0.0041 -0.0646 0.0085 -0.0233 0.0068 0.0111 -0.0009 46 F :dxx 0.0009 0.0239 0.0023 0.0034 0.0231 0.0394 0.0077 47 F :dyy 0.0009 0.0239 0.0023 0.0034 0.0231 0.0394 0.0077 48 F :dzz 0.0021 0.0722 -0.0074 0.0256 0.0194 0.0630 0.0208 52 F :fxxz 0.0006 0.0195 -0.0134 0.0113 0.0083 0.0277 0.0410 53 F :fyyz 0.0006 0.0195 -0.0134 0.0113 0.0083 0.0277 0.0410 54 F :fzzz 0.0001 0.0177 -0.0138 0.0096 0.0083 0.0253 0.0385 Orbital 8 9 10 11 12 13 14 1 Li :s -0.1311 -0.0000 -0.4231 -0.1466 -0.0149 -0.4864 -0.0000 2 Li :s -0.2783 -0.0000 -0.7771 -0.1875 0.3648 -0.7115 -0.0000 3 Li :s 44.2158 0.0000 -37.0740 -30.1616 23.1960 -54.5318 0.0000 4 Li :s -80.8141 0.0000 65.6183 98.3701 -26.6523 100.4632 0.0000 5 Li :s 5.5768 -0.0000 -4.3637 -4.7781 1.5029 -4.8125 -0.0000 6 Li :pz -0.2152 0.0000 0.1212 0.0403 0.4558 0.0995 0.0000 7 Li :pz 1.8050 -0.0000 -2.6814 15.9483 7.3991 -12.6286 -0.0000 8 Li :pz 0.9370 0.0000 -1.3579 3.6193 1.4289 -2.0837 0.0000 9 Li :pz -0.4183 -0.0000 0.5340 -1.0094 -0.3641 0.5241 -0.0000 10 Li :dxx -0.0317 0.3891 -0.1312 -0.7023 -0.4789 -0.4380 0.7585 11 Li :dyy -0.0317 -0.3891 -0.1312 -0.7023 -0.4789 -0.4380 -0.7585 12 Li :dzz 0.6925 -0.0000 -0.0029 0.6266 1.2699 -1.7662 -0.0000 13 Li :dxx 1.2284 -1.7793 0.3083 -3.8624 0.2841 0.8518 -3.5187 14 Li :dyy 1.2284 1.7793 0.3083 -3.8624 0.2841 0.8518 3.5187 15 Li :dzz -0.7674 -0.0000 -1.8756 -4.8664 -4.6817 -0.4852 -0.0000 16 Li :dxx 9.0222 0.8884 -7.9544 -12.6027 2.6925 -12.7858 0.7972 17 Li :dyy 9.0222 -0.8884 -7.9544 -12.6027 2.6925 -12.7858 -0.7972 18 Li :dzz 10.0013 -0.0000 -6.9063 -12.5708 3.9139 -12.3794 -0.0000 19 Li :fxxz 0.0116 -0.0229 0.1586 -0.9086 -0.3479 0.3957 0.0842 20 Li :fyyz 0.0116 0.0229 0.1586 -0.9086 -0.3479 0.3957 -0.0842 21 Li :fzzz 0.1224 0.0000 0.0157 -0.6570 -0.1193 -0.1149 0.0000 22 Li :fxxz -0.2768 0.0548 0.2505 -1.7238 -0.7102 1.5103 -0.3047 23 Li :fyyz -0.2768 -0.0548 0.2505 -1.7238 -0.7102 1.5103 0.3047 24 Li :fzzz -0.1375 0.0000 0.2957 -1.7321 -0.8502 1.0329 0.0000 25 Li :g500 -0.0489 0.1375 -0.0489 -0.0223 -0.1010 -0.1056 0.2603 26 Li :g500 -0.0978 0.0000 -0.0978 -0.0446 -0.2021 -0.2111 0.0000 27 Li :g500 0.1059 0.1370 0.0477 0.1010 0.2355 -0.3016 0.2523 28 Li :g500 -0.0489 -0.1375 -0.0489 -0.0223 -0.1010 -0.1056 -0.2603 29 Li :g500 0.1059 -0.1370 0.0477 0.1010 0.2355 -0.3016 -0.2523 30 Li :g500 0.1850 -0.0000 0.0796 0.1489 0.3578 -0.3068 -0.0000 31 F :s -0.0026 0.0000 0.0078 -0.0171 0.0072 0.0140 -0.0000 32 F :s -0.1359 -0.0000 0.0994 -0.0102 0.2298 -0.1131 -0.0000 33 F :s 0.0396 0.0000 -0.0876 0.1847 -0.0073 -0.3299 0.0000 34 F :s 0.5842 0.0000 0.1010 -1.4340 -0.3074 -0.6091 0.0000 35 F :s -1.7403 -0.0000 0.7745 -13.3209 -5.4855 7.3678 -0.0000 36 F :pz 0.1304 0.0000 0.0445 0.2462 -0.3643 -0.0131 0.0000 37 F :pz 0.0840 -0.0000 -0.1576 -0.2018 0.0313 -0.2123 -0.0000 38 F :pz -0.3930 0.0000 0.8526 1.0434 -0.1117 1.1853 0.0000 39 F :pz -1.8561 0.0000 1.2559 -0.0007 -1.5304 7.2965 0.0000 43 F :dxx 0.0039 0.0031 -0.0071 0.0206 0.0066 -0.0171 -0.0053 44 F :dyy 0.0039 -0.0031 -0.0071 0.0206 0.0066 -0.0171 0.0053 45 F :dzz -0.0005 0.0000 -0.0117 -0.0189 -0.0104 -0.0597 0.0000 46 F :dxx 0.1255 0.0194 -0.0295 -0.0284 0.0102 -0.2827 -0.0437 47 F :dyy 0.1255 -0.0194 -0.0295 -0.0284 0.0102 -0.2827 0.0437 48 F :dzz 0.1498 0.0000 -0.1080 -0.0337 -0.0656 -0.4725 0.0000 52 F :fxxz 0.0307 -0.0017 -0.0675 -0.0731 0.0127 -0.0874 0.0033 53 F :fyyz 0.0307 0.0017 -0.0675 -0.0731 0.0127 -0.0874 -0.0033 54 F :fzzz 0.0302 -0.0000 -0.0586 -0.0689 0.0205 -0.0702 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.3247 0.0204 0.0122 0.0679 0.0743 0.1549 0.1613 2 Li :px 0.2828 2.1858 6.7009 0.6181 17.4931 2.9525 8.1996 3 Li :px 0.0080 0.7123 2.8861 0.4432 4.0895 0.4881 0.5316 4 Li :px -0.0016 -1.3064 -1.4975 -0.1857 -1.1440 -0.1220 -0.0887 5 Li :dxz -0.0898 0.2331 1.0039 -0.6888 2.4901 1.8986 1.6817 6 Li :dxz -0.0023 0.2769 -0.9067 3.5635 -1.0128 -6.9625 -4.6819 7 Li :dxz -0.0003 -0.1694 0.4301 -1.7178 0.0472 1.5817 0.8137 8 Li :fxxx -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329 9 Li :fxyy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329 10 Li :fxzz -0.0544 0.0129 0.0265 -0.0060 0.1214 0.1288 -0.1419 11 Li :fxxx -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481 12 Li :fxyy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481 13 Li :fxzz -0.0213 -0.2145 -0.5916 -0.1562 -1.6490 -0.7110 0.1880 14 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447 15 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447 16 Li :g500 -0.0053 0.0241 0.2147 -0.2828 0.4692 0.5610 0.6045 17 F :px -1.0671 0.0572 -0.1708 -0.0492 0.1907 0.0209 -0.0126 18 F :px -0.0873 0.0707 0.1041 0.1325 0.3652 0.1683 -0.4874 19 F :px 0.3701 -0.2924 -0.5027 -0.5428 -1.5689 -0.8140 1.9662 20 F :px 0.3330 -1.1401 -3.4860 0.0650 -9.5500 -1.2293 -5.7736 22 F :dxz 0.0499 -0.0024 0.0089 -0.0006 -0.0057 -0.0192 0.0002 23 F :dxz -0.0055 0.0253 0.0606 0.0179 0.1736 -0.0651 0.0720 27 F :fxxx -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888 28 F :fxyy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888 29 F :fxzz -0.0333 0.0224 0.0322 0.0458 0.1102 0.0761 -0.2004 Orbital 8 9 10 11 1 Li :px -0.0000 -0.2934 -0.4273 -0.3047 2 Li :px -0.0000 -37.3198 25.5966 -17.7327 3 Li :px -0.0000 -3.4846 1.5869 -0.2320 4 Li :px 0.0000 0.7482 -0.3134 0.0009 5 Li :dxz -0.0000 -3.7339 5.6868 -1.8176 6 Li :dxz 0.0000 -2.2924 -10.4995 0.8346 7 Li :dxz 0.0000 0.5088 1.3324 -0.0376 8 Li :fxxx 0.0808 1.3051 -0.9163 0.3457 9 Li :fxyy -0.2425 1.3051 -0.9163 0.3457 10 Li :fxzz -0.0000 -0.1274 0.3425 0.5686 11 Li :fxxx -0.2621 3.5011 -2.2023 1.4537 12 Li :fxyy 0.7864 3.5011 -2.2023 1.4537 13 Li :fxzz 0.0000 3.0760 -2.0734 0.5483 14 Li :g500 -0.0073 -0.3281 1.3005 -0.5969 15 Li :g500 0.0220 -0.3281 1.3005 -0.5969 16 Li :g500 -0.0000 -0.5558 1.4925 -0.3232 17 F :px -0.0000 0.4810 -0.0827 -0.2317 18 F :px -0.0000 -0.6072 0.3849 0.7511 19 F :px 0.0000 2.8227 -1.7876 -3.1982 20 F :px 0.0000 18.3160 -12.9891 11.8385 21 F :dxz -0.0000 0.0045 0.0115 0.0151 22 F :dxz -0.0000 -0.0185 0.0345 -0.0007 23 F :dxz 0.0000 -0.3196 0.2433 -0.4002 24 F :fxxx 0.0006 0.0006 0.0017 0.0107 25 F :fxyy -0.0017 0.0006 0.0017 0.0107 27 F :fxxx -0.0036 -0.1899 0.1332 0.3159 28 F :fxyy 0.0109 -0.1899 0.1332 0.3159 29 F :fxzz 0.0000 -0.1826 0.1242 0.3428 30 F :g500 0.0002 0.0048 0.0004 0.0102 31 F :g500 -0.0006 0.0048 0.0004 0.0102 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.3247 0.0204 0.0122 0.0679 0.0743 0.1549 0.1613 2 Li :py 0.2828 2.1858 6.7009 0.6181 17.4931 2.9525 8.1996 3 Li :py 0.0080 0.7123 2.8861 0.4432 4.0895 0.4881 0.5316 4 Li :py -0.0016 -1.3064 -1.4975 -0.1857 -1.1440 -0.1220 -0.0887 5 Li :dyz -0.0898 0.2331 1.0039 -0.6888 2.4901 1.8986 1.6817 6 Li :dyz -0.0023 0.2769 -0.9067 3.5635 -1.0128 -6.9625 -4.6819 7 Li :dyz -0.0003 -0.1694 0.4301 -1.7178 0.0472 1.5817 0.8137 8 Li :fxxy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329 9 Li :fyyy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329 10 Li :fyzz -0.0544 0.0129 0.0265 -0.0060 0.1214 0.1288 -0.1419 11 Li :fxxy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481 12 Li :fyyy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481 13 Li :fyzz -0.0213 -0.2145 -0.5916 -0.1562 -1.6490 -0.7110 0.1880 14 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447 15 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447 16 Li :g500 -0.0053 0.0241 0.2147 -0.2828 0.4692 0.5610 0.6045 17 F :py -1.0671 0.0572 -0.1708 -0.0492 0.1907 0.0209 -0.0126 18 F :py -0.0873 0.0707 0.1041 0.1325 0.3652 0.1683 -0.4874 19 F :py 0.3701 -0.2924 -0.5027 -0.5428 -1.5689 -0.8140 1.9662 20 F :py 0.3330 -1.1401 -3.4860 0.0650 -9.5500 -1.2293 -5.7736 22 F :dyz 0.0499 -0.0024 0.0089 -0.0006 -0.0057 -0.0192 0.0002 23 F :dyz -0.0055 0.0253 0.0606 0.0179 0.1736 -0.0651 0.0720 27 F :fxxy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888 28 F :fyyy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888 29 F :fyzz -0.0333 0.0224 0.0322 0.0458 0.1102 0.0761 -0.2004 Orbital 8 9 10 11 1 Li :py -0.0000 -0.2934 0.4273 -0.3047 2 Li :py -0.0000 -37.3198 -25.5966 -17.7327 3 Li :py -0.0000 -3.4846 -1.5869 -0.2320 4 Li :py 0.0000 0.7482 0.3134 0.0009 5 Li :dyz -0.0000 -3.7339 -5.6868 -1.8176 6 Li :dyz 0.0000 -2.2924 10.4995 0.8346 7 Li :dyz 0.0000 0.5088 -1.3324 -0.0376 8 Li :fxxy -0.2425 1.3051 0.9163 0.3457 9 Li :fyyy 0.0808 1.3051 0.9163 0.3457 10 Li :fyzz -0.0000 -0.1274 -0.3425 0.5686 11 Li :fxxy 0.7864 3.5011 2.2023 1.4537 12 Li :fyyy -0.2621 3.5011 2.2023 1.4537 13 Li :fyzz 0.0000 3.0760 2.0734 0.5483 14 Li :g500 0.0220 -0.3281 -1.3005 -0.5969 15 Li :g500 -0.0073 -0.3281 -1.3005 -0.5969 16 Li :g500 -0.0000 -0.5558 -1.4925 -0.3232 17 F :py -0.0000 0.4810 0.0827 -0.2317 18 F :py 0.0000 -0.6072 -0.3849 0.7511 19 F :py 0.0000 2.8227 1.7876 -3.1982 20 F :py 0.0000 18.3160 12.9891 11.8385 21 F :dyz -0.0000 0.0045 -0.0115 0.0151 22 F :dyz -0.0000 -0.0185 -0.0345 -0.0007 23 F :dyz 0.0000 -0.3196 -0.2433 -0.4002 24 F :fxxy -0.0017 0.0006 -0.0017 0.0107 25 F :fyyy 0.0006 0.0006 -0.0017 0.0107 27 F :fxxy 0.0109 -0.1899 -0.1332 0.3159 28 F :fyyy -0.0036 -0.1899 -0.1332 0.3159 29 F :fyzz 0.0000 -0.1826 -0.1242 0.3428 30 F :g500 -0.0006 0.0048 -0.0004 0.0102 31 F :g500 0.0002 0.0048 -0.0004 0.0102 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7782 -1.5171 0.7132 -2.9656 -0.3155 0.0000 0.3761 2 Li :dxy -3.5586 7.0373 -4.2460 10.8741 2.9466 -0.0000 -2.1761 3 Li :dxy 1.7768 -1.5945 0.8040 -1.4350 -0.3107 0.0000 0.2284 4 Li :fxyz -0.0458 -0.1683 -0.5161 -0.3021 1.1965 0.0000 -1.3009 5 Li :fxyz 0.1096 0.6093 1.2010 0.2259 -0.7412 -0.0000 0.7947 6 Li :g500 0.2751 -0.5207 0.3319 -0.9812 -0.3991 -0.2887 0.1593 7 Li :g500 0.2751 -0.5207 0.3319 -0.9812 -0.3991 0.2887 0.1593 8 Li :g500 0.2741 -0.5046 0.3289 -1.0308 0.2618 0.0000 0.6081 9 F :dxy 0.0001 0.0039 -0.0057 -0.0106 0.0170 -0.0000 -0.0092 10 F :dxy 0.0063 0.0105 0.0154 -0.0269 -0.0307 0.0000 0.0040 11 F :dxy 0.0388 0.0874 0.1791 -0.0947 -0.4646 -0.0000 0.1196 13 F :fxyz -0.0033 -0.0065 -0.0032 0.0225 0.0085 -0.0000 -0.0258 14 F :g500 -0.0008 -0.0003 -0.0054 -0.0016 0.0142 0.0002 -0.0053 15 F :g500 -0.0008 -0.0003 -0.0054 -0.0016 0.0142 -0.0002 -0.0053 16 F :g500 -0.0007 0.0011 -0.0063 -0.0047 0.0140 -0.0000 -0.0053 Orbital 8 9 10 1 Li :dxy -1.2984 1.5617 -0.0001 2 Li :dxy 10.2147 4.2493 -3.6748 3 Li :dxy -1.0124 -0.3503 0.3439 4 Li :fxyz -0.3500 1.4734 0.1169 5 Li :fxyz 0.1863 -0.6229 -0.0418 6 Li :g500 -1.1018 -0.5658 0.4045 7 Li :g500 -1.1018 -0.5658 0.4045 8 Li :g500 -1.1361 -0.2956 0.5249 9 F :dxy 0.0213 0.0038 0.0700 10 F :dxy 0.0455 -0.2131 -0.0075 11 F :dxy 0.2768 -2.3853 0.0228 12 F :fxyz -0.0090 0.0012 0.0666 13 F :fxyz -0.0152 -0.0059 -1.0979 14 F :g500 0.0012 0.0350 0.0398 15 F :g500 0.0012 0.0350 0.0398 16 F :g500 0.0090 0.0315 0.0670 Total CPU time used in SIRIUS : 2.85 seconds Total wall time used in SIRIUS : 0.99 seconds Date and time (Linux) : Thu Jan 23 07:31:01 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -104.4884167526687833 Iter. 1: Coupled cluster CC2 energy : -104.4883599194361210 Iter. 2: Coupled cluster CC2 energy : -104.4907374234558830 Iter. 3: Coupled cluster CC2 energy : -104.4911695584338105 Iter. 4: Coupled cluster CC2 energy : -104.4910997008356333 Iter. 5: Coupled cluster CC2 energy : -104.4911208632452144 Iter. 6: Coupled cluster CC2 energy : -104.4911454619299320 Iter. 7: Coupled cluster CC2 energy : -104.4911434752989265 Iter. 8: Coupled cluster CC2 energy : -104.4911433856743628 Iter. 9: Coupled cluster CC2 energy : -104.4911434940684529 Iter. 10: Coupled cluster CC2 energy : -104.4911433785464538 Iter. 11: Coupled cluster CC2 energy : -104.4911433642354694 Iter. 12: Coupled cluster CC2 energy : -104.4911433528130686 Iter. 13: Coupled cluster CC2 energy : -104.4911433540826664 CC2 energy converged to within 0.10D-07 is -104.491143354083 Final 2-norm of the CC vector function: 5.23215288D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1451453148 Total MP2 energy: -104.4884167527 Total CC2 energy: -104.4911433541 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1329373204 3.6174085026 2 0.1928811182 5.2485622155 3 0.2178861128 5.9289827305 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.358206033632797 @@ 1 2 -104.298262235835708 @@ 1 3 -104.273257241242035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3043 % Double Excitation Contribution : 4.6957 % ||T1||/||T2|| : 4.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.853281 | | 1 1 | 3 4 | 171 | | -0.407382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.098681 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.125510 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.063459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1022 % Double Excitation Contribution : 3.8978 % ||T1||/||T2|| : 4.9655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.311774 | | 1 1 | 2 4 | 170 | | 0.878200 | | 1 1 | 4 4 | 172 | | -0.236779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.093417 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.043562 | | 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.046410 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.059555 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.081002 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.059039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3741 % Double Excitation Contribution : 3.6259 % ||T1||/||T2|| : 5.1555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.340418 | | 1 1 | 2 4 | 170 | | -0.305993 | | 1 1 | 3 4 | 171 | | 0.729233 | | 1 1 | 4 4 | 172 | | -0.317139 | | 1 1 | 6 4 | 174 | | -0.256946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.042084 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.059731 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.070688 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.039755 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.073194 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.069377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038084 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1060658376 2.8861982581 2 0.1650152090 4.4902922538 3 0.2033774586 5.5341821669 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.385077516495983 @@ 1 2 -104.326128145037686 @@ 1 3 -104.287765895436223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5869 % Double Excitation Contribution (+/-): 0.0422 % / 0.3708 % ||T1||/||T2|| : 15.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.796377 | | 1 1 | 3 4 | 171 | | -0.493426 | | 1 1 | 7 4 | 175 | | -0.225114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.013120 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.014223 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.026271 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024221 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.016050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199586 Printed all double excitations greater than 0.012854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3741 % Double Excitation Contribution (+/-): 0.0535 % / 0.5725 % ||T1||/||T2|| : 12.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.690590 | | 1 1 | 4 4 | 172 | | -0.565384 | | 1 1 | 8 4 | 176 | | 0.337094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.030877 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.024454 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.022090 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.022012 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.020116 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.017063 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.017732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2228 % Double Excitation Contribution (+/-): 0.0468 % / 0.7304 % ||T1||/||T2|| : 11.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.393695 | | 1 1 | 2 4 | 170 | | 0.518521 | | 1 1 | 3 4 | 171 | | 0.241874 | | 1 1 | 4 4 | 172 | | 0.374986 | | 1 1 | 6 4 | 174 | | 0.470614 | | 1 1 | 8 4 | 176 | | -0.298043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.035376 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.033462 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022290 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.022754 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.028640 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.017857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017632 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1524675972 4.1488543681 2 0.2279523600 6.2028992488 3 0.2567230287 6.9857889695 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.338675756840502 @@ 2 2 -104.263190994109308 @@ 2 3 -104.234420325381279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8361 % Double Excitation Contribution : 5.1639 % ||T1||/||T2|| : 4.2855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.852735 | | 2 1 | 2 4 | 95 | | -0.462957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096832 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.076481 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.086387 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063693 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.052054 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.045946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3882 % Double Excitation Contribution : 4.6118 % ||T1||/||T2|| : 4.5479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.466876 | | 2 1 | 2 4 | 95 | | 0.819274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.056410 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.048194 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.050155 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.083829 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082324 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.070203 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.067194 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.046002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8738 % Double Excitation Contribution : 4.1262 % ||T1||/||T2|| : 4.8203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.954393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.054343 | | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.061322 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.052565 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.072439 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.058275 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.044383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040626 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1241816476 3.3791545254 2 0.2150608227 5.8521026760 3 0.2398383639 6.5263338689 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.366961706456379 @@ 2 2 -104.276082531345835 @@ 2 3 -104.251304990162382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5219 % Double Excitation Contribution (+/-): 0.0301 % / 0.4480 % ||T1||/||T2|| : 14.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.730573 | | 2 1 | 2 4 | 95 | | -0.599345 | | 2 1 | 4 4 | 97 | | 0.233584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.026448 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.023010 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.021818 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.020884 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014097 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.013925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0495 % Double Excitation Contribution (+/-): 0.0273 % / 0.9232 % ||T1||/||T2|| : 10.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.663067 | | 2 1 | 2 4 | 95 | | 0.592576 | | 2 1 | 3 4 | 96 | | 0.322272 | | 2 1 | 4 4 | 97 | | -0.281904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.036977 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.033073 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.036092 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028652 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.020611 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.029859 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.022040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2738 % Double Excitation Contribution (+/-): 0.0356 % / 0.6905 % ||T1||/||T2|| : 11.6924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.424258 | | 2 1 | 3 4 | 96 | | 0.871569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.019960 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.019601 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.017208 | | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.033507 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.028995 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.027265 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.025168 | | 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.017241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017043 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1524675972 4.1488543681 2 0.2279523600 6.2028992488 3 0.2567230287 6.9857889695 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.338675756840516 @@ 3 2 -104.263190994109038 @@ 3 3 -104.234420325381208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8361 % Double Excitation Contribution : 5.1639 % ||T1||/||T2|| : 4.2855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.852735 | | 3 1 | 2 4 | 95 | | -0.462957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096832 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.076481 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.086387 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063693 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.052054 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.045946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3882 % Double Excitation Contribution : 4.6118 % ||T1||/||T2|| : 4.5479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.466876 | | 3 1 | 2 4 | 95 | | 0.819274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.056410 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.048194 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.050155 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.083829 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082324 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.070203 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.067194 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.046002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8738 % Double Excitation Contribution : 4.1262 % ||T1||/||T2|| : 4.8203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.954393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.054343 | | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.061322 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.052565 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.072439 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.058275 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.044383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040626 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1241816476 3.3791545254 2 0.2150608227 5.8521026760 3 0.2398383639 6.5263338689 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.366961706456379 @@ 3 2 -104.276082531345679 @@ 3 3 -104.251304990162339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5219 % Double Excitation Contribution (+/-): 0.0301 % / 0.4480 % ||T1||/||T2|| : 14.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.730573 | | 3 1 | 2 4 | 95 | | -0.599345 | | 3 1 | 4 4 | 97 | | 0.233584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.026448 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.023010 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.021818 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.020884 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014097 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.013925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0495 % Double Excitation Contribution (+/-): 0.0273 % / 0.9232 % ||T1||/||T2|| : 10.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.663067 | | 3 1 | 2 4 | 95 | | 0.592576 | | 3 1 | 3 4 | 96 | | 0.322272 | | 3 1 | 4 4 | 97 | | -0.281904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.036977 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.033073 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.036092 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028652 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.020611 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.029859 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.022040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2738 % Double Excitation Contribution (+/-): 0.0356 % / 0.6905 % ||T1||/||T2|| : 11.6924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.424258 | | 3 1 | 3 4 | 96 | | 0.871569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.019960 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.019601 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.017208 | | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.033507 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.028995 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.027265 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.025168 | | 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.017241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017043 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497475880 6.7959775737 2 0.4727656129 12.8646067340 3 0.5301136450 14.4251260700 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.241395766042501 @@ 4 2 -104.018377741177133 @@ 4 3 -103.961029709047295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9081 % Double Excitation Contribution : 5.0919 % ||T1||/||T2|| : 4.3173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.961783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.047529 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.047529 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.057455 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.084402 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.071749 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.090914 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.066599 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.048384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6232 % Double Excitation Contribution : 5.3768 % ||T1||/||T2|| : 4.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.951815 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.062333 | | 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | -0.056059 | | 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | -0.056060 | | 3 2 1 1 | 4 4 4 4 | 97 97 | 18913 | 0.048599 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.066779 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.065313 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.059372 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.064487 | | 3 1 2 1 | 14 1 1 3 | 78 113 | 52606 | 0.047181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6885 % Double Excitation Contribution : 7.3115 % ||T1||/||T2|| : 3.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 4 | 51 | | 0.955727 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 1 4 4 | 96 94 | 18324 | -0.065536 | | 3 2 1 1 | 3 2 4 4 | 96 95 | 18520 | 0.075416 | | 3 2 1 1 | 1 3 4 4 | 94 96 | 18714 | -0.065533 | | 3 2 1 1 | 2 3 4 4 | 95 96 | 18715 | 0.075416 | | 3 2 1 1 | 3 3 4 4 | 96 96 | 18716 | 0.055004 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.091306 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.065564 | | 2 1 3 1 | 13 3 1 3 | 108 115 | 52888 | 0.059203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2468594133 6.7173863407 2 0.4690047771 12.7622691865 3 0.5291771828 14.3996436370 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.244283940798312 @@ 4 2 -104.022138576964522 @@ 4 3 -103.961966171256520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3276 % Double Excitation Contribution (+/-): 0.0308 % / 0.6416 % ||T1||/||T2|| : 12.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.978143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.036189 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.031128 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.032282 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.029298 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.021463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.0401 % / 0.6852 % ||T1||/||T2|| : 11.6989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.961047 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.031632 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.028110 | | 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.027931 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.025227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3026 % Double Excitation Contribution (+/-): 0.0275 % / 0.6699 % ||T1||/||T2|| : 11.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 4 | 51 | | 0.978116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.023804 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.017214 | | 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | 0.025681 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.022329 | | 2 1 3 1 | 13 3 1 3 | 108 115 | (-) 52888 | -0.026638 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.022626 | | 2 1 3 1 | 17 3 1 3 | 112 115 | (-) 52892 | 0.017932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016702 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -104.4911433540826664 Iter. 1: Coupled cluster CCSD energy : -104.5007135163956207 Iter. 2: Coupled cluster CCSD energy : -104.5052540415320124 Iter. 3: Coupled cluster CCSD energy : -104.5051855987516802 Iter. 4: Coupled cluster CCSD energy : -104.5050068091100144 Iter. 5: Coupled cluster CCSD energy : -104.5050177300106782 Iter. 6: Coupled cluster CCSD energy : -104.5050206960791002 Iter. 7: Coupled cluster CCSD energy : -104.5050182410638939 Iter. 8: Coupled cluster CCSD energy : -104.5050174792997666 Iter. 9: Coupled cluster CCSD energy : -104.5050175614269534 Iter. 10: Coupled cluster CCSD energy : -104.5050174017432880 Iter. 11: Coupled cluster CCSD energy : -104.5050173729309080 Iter. 12: Coupled cluster CCSD energy : -104.5050173701688294 CCSD energy converged to within 0.10D-07 is -104.505017370169 Final 2-norm of the CC vector function: 3.89099376D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1451453148 Total RSTAR energy: -104.4911433541 Total CCSD energy: -104.5050173702 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295579284 3.5254505665 2 0.1891953301 5.1482668174 3 0.2153956593 5.8612140422 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.375459441790625 @@ 1 2 -104.315822040095298 @@ 1 3 -104.289621710873320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3627 % Double Excitation Contribution : 8.6373 % ||T1||/||T2|| : 3.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.837855 | | 1 1 | 3 4 | 171 | | -0.400066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.112283 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.158477 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.093197 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.109508 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.068601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.191168 Printed all double excitations greater than 0.058779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7334 % Double Excitation Contribution : 8.2666 % ||T1||/||T2|| : 3.3312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.273619 | | 1 1 | 2 4 | 170 | | 0.871868 | | 1 1 | 4 4 | 172 | | -0.223299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.117948 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.063519 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.087420 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.129259 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.100947 | | 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | -0.089677 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.059123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8916 % Double Excitation Contribution : 7.1084 % ||T1||/||T2|| : 3.6149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.345995 | | 1 1 | 2 4 | 170 | | -0.256131 | | 1 1 | 3 4 | 171 | | 0.733424 | | 1 1 | 4 4 | 172 | | -0.308027 | | 1 1 | 6 4 | 174 | | -0.242162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.061133 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.094084 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.063619 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.054719 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.091231 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.059172 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.107351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192761 Printed all double excitations greater than 0.053323 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1063795359 2.8947344246 2 0.1633566169 4.4451596645 3 0.2011820281 5.4744414628 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.398637834225056 @@ 1 2 -104.341660753312240 @@ 1 3 -104.303835342066691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1023 % Double Excitation Contribution (+/-): 0.0394 % / 0.8583 % ||T1||/||T2|| : 10.5071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.804487 | | 1 1 | 3 4 | 171 | | -0.491801 | | 1 1 | 7 4 | 175 | | -0.215812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.019677 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.042620 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.036638 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.033483 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019946 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5818 % Double Excitation Contribution (+/-): 0.0458 % / 1.3725 % ||T1||/||T2|| : 8.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.703014 | | 1 1 | 4 4 | 172 | | -0.564690 | | 1 1 | 8 4 | 176 | | 0.327442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.042357 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.037889 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.035197 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.035929 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.035799 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.035350 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.029818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3089 % Double Excitation Contribution (+/-): 0.0420 % / 1.6491 % ||T1||/||T2|| : 7.6246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.379425 | | 1 1 | 2 4 | 170 | | 0.500475 | | 1 1 | 3 4 | 171 | | 0.249648 | | 1 1 | 4 4 | 172 | | 0.393916 | | 1 1 | 6 4 | 174 | | 0.469380 | | 1 1 | 8 4 | 176 | | -0.300598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.040558 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.050281 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.036136 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.033795 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.031273 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.041911 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.030593 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.027121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198302 Printed all double excitations greater than 0.026008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1472829538 4.0077730431 2 0.2243747225 6.1055467817 3 0.2526246670 6.8742668737 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.357734416380922 @@ 2 2 -104.280642647640718 @@ 2 3 -104.252392703202645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8842 % Double Excitation Contribution : 10.1158 % ||T1||/||T2|| : 2.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.824979 | | 2 1 | 2 4 | 95 | | -0.459304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.114442 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.101899 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.126481 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.105438 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.093179 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.072537 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.063908 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.075883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.189615 Printed all double excitations greater than 0.063611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1505 % Double Excitation Contribution : 8.8495 % ||T1||/||T2|| : 3.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.467343 | | 2 1 | 2 4 | 95 | | 0.796082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.070167 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.105099 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.105695 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.110395 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.103393 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.089056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6881 % Double Excitation Contribution : 8.3119 % ||T1||/||T2|| : 3.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.936060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.078696 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.060651 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.071697 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.126926 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.096986 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.098630 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.062598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057661 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1226503637 3.3374861701 2 0.2121408940 5.7726473722 3 0.2354179966 6.4060495549 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.382367006468243 @@ 2 2 -104.292876476207482 @@ 2 3 -104.269599373587795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7572 % Double Excitation Contribution (+/-): 0.0264 % / 1.2164 % ||T1||/||T2|| : 8.9143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.735625 | | 2 1 | 2 4 | 95 | | -0.593256 | | 2 1 | 4 4 | 97 | | 0.225440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038703 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.035665 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.039494 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.036972 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.031084 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.025807 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.024382 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.023521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0203 % Double Excitation Contribution (+/-): 0.0186 % / 1.9611 % ||T1||/||T2|| : 7.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.641863 | | 2 1 | 2 4 | 95 | | 0.604911 | | 2 1 | 3 4 | 96 | | 0.322214 | | 2 1 | 4 4 | 97 | | -0.286954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042287 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041644 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.054558 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.047080 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.044495 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.036407 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.031706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0982 % Double Excitation Contribution (+/-): 0.0277 % / 1.8741 % ||T1||/||T2|| : 7.1820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.409299 | | 2 1 | 3 4 | 96 | | 0.872522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.032596 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.027919 | | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.054598 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.049507 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.050003 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.046322 | | 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.038641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027581 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1472829538 4.0077730431 2 0.2243747225 6.1055467817 3 0.2526246670 6.8742668737 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.357734416380936 @@ 3 2 -104.280642647640747 @@ 3 3 -104.252392703202645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8842 % Double Excitation Contribution : 10.1158 % ||T1||/||T2|| : 2.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.824979 | | 3 1 | 2 4 | 95 | | -0.459304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.114442 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.101899 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.126481 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.105438 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.093179 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.072537 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.063908 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.075883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.189615 Printed all double excitations greater than 0.063611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1505 % Double Excitation Contribution : 8.8495 % ||T1||/||T2|| : 3.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.467343 | | 3 1 | 2 4 | 95 | | 0.796082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.070167 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.105099 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.105695 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.110395 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.103393 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.089056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6881 % Double Excitation Contribution : 8.3119 % ||T1||/||T2|| : 3.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.936060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.078696 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.060651 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.071697 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.126926 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.096986 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.098630 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.062598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057661 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1226503637 3.3374861701 2 0.2121408940 5.7726473722 3 0.2354179966 6.4060495549 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.382367006468257 @@ 3 2 -104.292876476207496 @@ 3 3 -104.269599373587795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7572 % Double Excitation Contribution (+/-): 0.0264 % / 1.2164 % ||T1||/||T2|| : 8.9143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.735625 | | 3 1 | 2 4 | 95 | | -0.593256 | | 3 1 | 4 4 | 97 | | 0.225440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038703 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.035665 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.039494 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.036972 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.031084 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.025807 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.024382 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.023521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0203 % Double Excitation Contribution (+/-): 0.0186 % / 1.9611 % ||T1||/||T2|| : 7.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.641863 | | 3 1 | 2 4 | 95 | | 0.604911 | | 3 1 | 3 4 | 96 | | 0.322214 | | 3 1 | 4 4 | 97 | | -0.286954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042287 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041644 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.054558 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.047080 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.044495 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.036407 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.031706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0982 % Double Excitation Contribution (+/-): 0.0277 % / 1.8741 % ||T1||/||T2|| : 7.1820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.409299 | | 3 1 | 3 4 | 96 | | 0.872522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.032596 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.027919 | | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.054598 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.049507 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.050003 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.046322 | | 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.038641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027581 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427614141 6.6058741109 2 0.4023115522 10.9474542183 3 0.4677386873 12.7278171308 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.262255956052243 @@ 4 2 -104.102705817996792 @@ 4 3 -104.037278682838092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9220 % Double Excitation Contribution : 11.0780 % ||T1||/||T2|| : 2.8332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.929081 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.079158 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.113380 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.102806 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.126168 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.107708 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.095628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.188597 Printed all double excitations greater than 0.066567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7312 % Double Excitation Contribution : 91.2688 % ||T1||/||T2|| : 0.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.142035 | | 4 1 | 2 4 | 50 | | 0.198732 | | 4 1 | 3 4 | 51 | | -0.158313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.358207 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.363998 | | 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.196005 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.363998 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.337820 | | 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.196005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8179 Printed all single excitations greater than 0.059097 Printed all double excitations greater than 0.191069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5281 % Double Excitation Contribution : 24.4719 % ||T1||/||T2|| : 1.7568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.847644 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.249677 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.143109 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.143110 | | 3 2 1 1 | 4 4 4 4 | 97 97 | 18913 | 0.102553 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.119187 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.103917 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.104028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.173814 Printed all double excitations greater than 0.098938 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417092242 6.5772425663 2 0.3951345432 10.7521578705 3 0.4621903623 12.5768395254 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.263308145988958 @@ 4 2 -104.109882826939071 @@ 4 3 -104.042827007914312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0609 % Double Excitation Contribution (+/-): 0.0237 % / 1.9154 % ||T1||/||T2|| : 7.1112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.972558 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057038 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.051816 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.061107 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.054355 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.048292 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.029681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1014 % Double Excitation Contribution (+/-): 0.0903 % / 99.8084 % ||T1||/||T2|| : 0.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.015522 | | 2 3 | 2 1 | 97 | | -0.013975 | | 3 2 | 1 1 | 65 | | -0.015521 | | 3 2 | 2 1 | 66 | | 0.013975 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | 0.388548 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.395591 | | 3 2 1 1 | 3 1 4 4 | 96 94 | (-) 18324 | -0.209486 | | 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | 0.212120 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | -0.395588 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | 0.369539 | | 3 2 1 1 | 1 3 4 4 | 94 96 | (-) 18714 | -0.209486 | | 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | 0.212123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8827 Printed all single excitations greater than 0.006368 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0254 % Double Excitation Contribution (+/-): 0.0371 % / 2.9375 % ||T1||/||T2|| : 5.7112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.958820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.035602 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.035605 | | 3 2 1 1 | 3 2 4 4 | 96 95 | (-) 18520 | -0.037411 | | 3 2 1 1 | 2 3 4 4 | 95 96 | (-) 18715 | 0.037405 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.042160 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.036051 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.051691 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.048433 | | 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.045727 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.044746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034494 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -104.5050173701688294 Iter. 1: Coupled cluster CC3 energy : -104.5117532499681374 Iter. 2: Coupled cluster CC3 energy : -104.5118862040234688 Iter. 3: Coupled cluster CC3 energy : -104.5121593375238263 Iter. 4: Coupled cluster CC3 energy : -104.5121502448905630 Iter. 5: Coupled cluster CC3 energy : -104.5121399256274799 Iter. 6: Coupled cluster CC3 energy : -104.5121399351484968 CC3 energy converged to within 0.10D-07 is -104.512139935148 Final 2-norm of the CC vector function: 6.62206633D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1451453148 Total RSTAR energy: -104.5050173702 Total CC3 energy: -104.5121399351 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.215396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1261743323 3.4333782328 2 0.1854460731 5.0462443446 3 0.2123041547 5.7770899221 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.385965602878770 @@ 1 2 -104.326693862075516 @@ 1 3 -104.299835780476798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4026 % Double Excitation Contribution : 10.5974 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.828985 | | 1 1 | 3 4 | 171 | | -0.395746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.124040 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.175892 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.102839 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.122325 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.080275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9472 % Double Excitation Contribution : 10.0528 % ||T1||/||T2|| : 2.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.258599 | | 1 1 | 2 4 | 170 | | 0.867452 | | 1 1 | 4 4 | 172 | | -0.221627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.129002 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.068049 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.096368 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.143049 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.111173 | | 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | -0.107415 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.069567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.189681 Printed all double excitations greater than 0.063412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1792 % Double Excitation Contribution : 8.8208 % ||T1||/||T2|| : 3.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.341097 | | 1 1 | 2 4 | 170 | | -0.240423 | | 1 1 | 3 4 | 171 | | 0.732567 | | 1 1 | 4 4 | 172 | | -0.305588 | | 1 1 | 6 4 | 174 | | -0.239123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.071808 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.104720 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.077535 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.102092 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.065117 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.120130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190976 Printed all double excitations greater than 0.059400 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= 0.212304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126177 3.433443 2 0.185449 5.046318 3 0.212306 5.777150 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.299833568856869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4025 % Double Excitation Contribution : 10.5975 % ||T1||/||T2|| : 2.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.828986 | | 1 1 | 3 4 | 171 | | -0.395744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.124040 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.175892 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.102840 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.122325 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.080276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189106 Printed all double excitations greater than 0.065107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9472 % Double Excitation Contribution : 10.0528 % ||T1||/||T2|| : 2.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.258606 | | 1 1 | 2 4 | 170 | | 0.867450 | | 1 1 | 4 4 | 172 | | -0.221628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.129002 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.068051 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.096367 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.143049 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.111172 | | 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | -0.107415 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.069567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.189681 Printed all double excitations greater than 0.063412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1791 % Double Excitation Contribution : 8.8209 % ||T1||/||T2|| : 3.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.341098 | | 1 1 | 2 4 | 170 | | -0.240427 | | 1 1 | 3 4 | 171 | | 0.732565 | | 1 1 | 4 4 | 172 | | -0.305586 | | 1 1 | 6 4 | 174 | | -0.239124 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.071807 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.104720 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.077536 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.102092 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.065117 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.120130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190976 Printed all double excitations greater than 0.059400 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= 0.185449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126205 3.434226 2 0.185476 5.047057 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.326664013843214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4144 % Double Excitation Contribution : 10.5856 % ||T1||/||T2|| : 2.9063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.829046 | | 1 1 | 3 4 | 171 | | -0.395768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.123945 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.175760 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.102824 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.122258 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.080256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189118 Printed all double excitations greater than 0.065071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9557 % Double Excitation Contribution : 10.0443 % ||T1||/||T2|| : 2.9926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.258671 | | 1 1 | 2 4 | 170 | | 0.867479 | | 1 1 | 4 4 | 172 | | -0.221627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.128927 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.068030 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.096305 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.143002 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.111127 | | 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | -0.107371 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.069533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.189690 Printed all double excitations greater than 0.063386 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126263 3.435798 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.385876677271867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4451 % Double Excitation Contribution : 10.5549 % ||T1||/||T2|| : 2.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.829210 | | 1 1 | 3 4 | 171 | | -0.395804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.123749 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.175444 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.102733 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.122051 | | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | -0.080165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189151 Printed all double excitations greater than 0.064977 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.201182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1055199953 2.8713451330 2 0.1618492944 4.4041433338 3 0.1990350433 5.4160190342 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.406619939883143 @@ 1 2 -104.350290640755844 @@ 1 3 -104.313104891860604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8894 % Double Excitation Contribution (+/-): 0.0434 % / 1.0672 % ||T1||/||T2|| : 9.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.809390 | | 1 1 | 3 4 | 171 | | -0.488795 | | 1 1 | 7 4 | 175 | | -0.210467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.022380 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.048304 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.040376 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.039710 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023212 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2229 % Double Excitation Contribution (+/-): 0.0478 % / 1.7293 % ||T1||/||T2|| : 7.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.718001 | | 1 1 | 4 4 | 172 | | -0.556912 | | 1 1 | 8 4 | 176 | | 0.317186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.047542 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.040719 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.039989 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.041413 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.040898 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.042716 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.028348 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.033047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8711 % Double Excitation Contribution (+/-): 0.0462 % / 2.0827 % ||T1||/||T2|| : 6.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.377607 | | 1 1 | 2 4 | 170 | | 0.484472 | | 1 1 | 3 4 | 171 | | 0.271899 | | 1 1 | 4 4 | 172 | | 0.404154 | | 1 1 | 6 4 | 174 | | 0.459729 | | 1 1 | 8 4 | 176 | | -0.300447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.046165 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.057881 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.041347 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.042469 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.033911 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.045393 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.033024 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.031710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029181 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= 0.199035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105520 2.871358 2 0.161850 4.404155 3 0.199036 5.416036 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.313104283913930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8894 % Double Excitation Contribution (+/-): 0.0434 % / 1.0672 % ||T1||/||T2|| : 9.4362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.809390 | | 1 1 | 3 4 | 171 | | -0.488796 | | 1 1 | 7 4 | 175 | | -0.210467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.022380 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.048304 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.040376 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.039710 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023212 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2229 % Double Excitation Contribution (+/-): 0.0478 % / 1.7293 % ||T1||/||T2|| : 7.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.717998 | | 1 1 | 4 4 | 172 | | -0.556913 | | 1 1 | 8 4 | 176 | | 0.317187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.047542 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.040720 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.039989 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.041412 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.040898 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.042716 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.028348 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.033047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8711 % Double Excitation Contribution (+/-): 0.0462 % / 2.0827 % ||T1||/||T2|| : 6.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.377607 | | 1 1 | 2 4 | 170 | | 0.484472 | | 1 1 | 3 4 | 171 | | 0.271899 | | 1 1 | 4 4 | 172 | | 0.404154 | | 1 1 | 6 4 | 174 | | 0.459729 | | 1 1 | 8 4 | 176 | | -0.300447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.046165 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.057881 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.041347 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.042469 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.033911 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.045393 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.033024 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.031710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029181 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= 0.161850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105528 2.871573 2 0.161857 4.404352 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.350282981803389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8894 % Double Excitation Contribution (+/-): 0.0434 % / 1.0672 % ||T1||/||T2|| : 9.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.809393 | | 1 1 | 3 4 | 171 | | -0.488797 | | 1 1 | 7 4 | 175 | | -0.210464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.022382 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.048305 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.040376 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.039710 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023213 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2228 % Double Excitation Contribution (+/-): 0.0478 % / 1.7294 % ||T1||/||T2|| : 7.4342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.718002 | | 1 1 | 4 4 | 172 | | -0.556899 | | 1 1 | 8 4 | 176 | | 0.317180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.047544 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.040724 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.039990 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.041413 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.040899 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.042716 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.028348 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.033049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026663 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105566 2.872592 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.406574105761919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8924 % Double Excitation Contribution (+/-): 0.0433 % / 1.0644 % ||T1||/||T2|| : 9.4489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.809414 | | 1 1 | 3 4 | 171 | | -0.488809 | | 1 1 | 7 4 | 175 | | -0.210458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.022351 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.048235 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.040324 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.039656 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023184 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021049 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.252625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1432907417 3.8991394249 2 0.2209279229 6.0117545930 3 0.2488299479 6.7710073163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.368849193494171 @@ 2 2 -104.291212012238105 @@ 2 3 -104.263309987210050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7621 % Double Excitation Contribution : 12.2379 % ||T1||/||T2|| : 2.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.813655 | | 2 1 | 2 4 | 95 | | -0.456261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125085 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.111071 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137871 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115234 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109197 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080481 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070523 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.187363 Printed all double excitations greater than 0.069966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1989 % Double Excitation Contribution : 10.8011 % ||T1||/||T2|| : 2.8737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.464725 | | 2 1 | 2 4 | 95 | | 0.786754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076890 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117232 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116447 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121420 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113646 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188890 Printed all double excitations greater than 0.065730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8813 % Double Excitation Contribution : 10.1187 % ||T1||/||T2|| : 2.9804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.927497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086033 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.065966 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.077440 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.140739 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.105536 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.117453 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.072565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189612 Printed all double excitations greater than 0.063620 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= 0.248830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143295 3.899242 2 0.220931 6.011843 3 0.248834 6.771106 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.263306346733401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7621 % Double Excitation Contribution : 12.2379 % ||T1||/||T2|| : 2.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.813657 | | 2 1 | 2 4 | 95 | | -0.456257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125085 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.111071 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137871 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115234 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109198 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080481 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070522 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.187363 Printed all double excitations greater than 0.069965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1989 % Double Excitation Contribution : 10.8011 % ||T1||/||T2|| : 2.8737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.464722 | | 2 1 | 2 4 | 95 | | 0.786756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076889 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117232 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116447 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121420 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113647 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188890 Printed all double excitations greater than 0.065730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8813 % Double Excitation Contribution : 10.1187 % ||T1||/||T2|| : 2.9804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.927497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086033 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.065966 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.077440 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.140739 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.105536 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.117453 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.072565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189612 Printed all double excitations greater than 0.063620 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= 0.220931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143325 3.900067 2 0.220958 6.012565 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.291182237555518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7745 % Double Excitation Contribution : 12.2255 % ||T1||/||T2|| : 2.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.813734 | | 2 1 | 2 4 | 95 | | -0.456258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124996 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110998 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137819 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115183 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109151 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080425 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070473 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.187376 Printed all double excitations greater than 0.069930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2095 % Double Excitation Contribution : 10.7905 % ||T1||/||T2|| : 2.8753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.464719 | | 2 1 | 2 4 | 95 | | 0.786823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076858 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117154 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116372 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121382 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113592 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.188902 Printed all double excitations greater than 0.065698 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143405 3.902253 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.368734778109726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8133 % Double Excitation Contribution : 12.1867 % ||T1||/||T2|| : 2.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.813942 | | 2 1 | 2 4 | 95 | | -0.456317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124766 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110782 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137665 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.114996 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.108927 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080249 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070328 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.187418 Printed all double excitations greater than 0.069819 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.235418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1212285853 3.2987976115 2 0.2094326518 5.6989523547 3 0.2329504517 6.3389042441 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.390911349859266 @@ 2 2 -104.302707283330733 @@ 2 3 -104.279189483413077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.0288 % / 1.5328 % ||T1||/||T2|| : 7.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740355 | | 2 1 | 2 4 | 95 | | -0.588092 | | 2 1 | 4 4 | 97 | | 0.220201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043835 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037184 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.0203 % / 2.4225 % ||T1||/||T2|| : 6.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.629140 | | 2 1 | 2 4 | 95 | | 0.621447 | | 2 1 | 3 4 | 96 | | 0.310011 | | 2 1 | 4 4 | 97 | | -0.286945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045202 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041003 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6354 % Double Excitation Contribution (+/-): 0.0303 % / 2.3343 % ||T1||/||T2|| : 6.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.392699 | | 2 1 | 3 4 | 96 | | 0.878575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.035804 | | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.061400 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.055321 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.055991 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.051812 | | 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.045941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030754 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= 0.232950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121229 3.298812 2 0.209433 5.698971 3 0.232951 6.338918 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.279188966779401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.0288 % / 1.5328 % ||T1||/||T2|| : 7.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740355 | | 2 1 | 2 4 | 95 | | -0.588092 | | 2 1 | 4 4 | 97 | | 0.220201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043835 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037184 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.0203 % / 2.4225 % ||T1||/||T2|| : 6.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.629141 | | 2 1 | 2 4 | 95 | | 0.621445 | | 2 1 | 3 4 | 96 | | 0.310014 | | 2 1 | 4 4 | 97 | | -0.286945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045202 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041002 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6354 % Double Excitation Contribution (+/-): 0.0303 % / 2.3343 % ||T1||/||T2|| : 6.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | -0.392701 | | 2 1 | 3 4 | 96 | | 0.878574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.035804 | | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.061400 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.055320 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.055991 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.051812 | | 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.045940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030754 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= 0.209433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121234 3.298950 2 0.209440 5.699151 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.302699994832821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.0288 % / 1.5328 % ||T1||/||T2|| : 7.9397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740350 | | 2 1 | 2 4 | 95 | | -0.588097 | | 2 1 | 4 4 | 97 | | 0.220203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043834 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037183 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.0203 % / 2.4225 % ||T1||/||T2|| : 6.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.629149 | | 2 1 | 2 4 | 95 | | 0.621438 | | 2 1 | 3 4 | 96 | | 0.310012 | | 2 1 | 4 4 | 97 | | -0.286942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045203 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041002 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121287 3.300387 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.390852926339647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4440 % Double Excitation Contribution (+/-): 0.0287 % / 1.5273 % ||T1||/||T2|| : 7.9541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740382 | | 2 1 | 2 4 | 95 | | -0.588116 | | 2 1 | 4 4 | 97 | | 0.220196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043717 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040029 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044524 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041421 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037126 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029294 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027366 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024948 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.252625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1432907417 3.8991394249 2 0.2209279229 6.0117545930 3 0.2488299479 6.7710073163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.368849193494171 @@ 3 2 -104.291212012237722 @@ 3 3 -104.263309987210150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7621 % Double Excitation Contribution : 12.2379 % ||T1||/||T2|| : 2.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.813655 | | 3 1 | 2 4 | 95 | | -0.456261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125085 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.111071 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137871 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115234 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109197 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080481 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070523 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.187363 Printed all double excitations greater than 0.069966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1989 % Double Excitation Contribution : 10.8011 % ||T1||/||T2|| : 2.8737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.464725 | | 3 1 | 2 4 | 95 | | 0.786754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076890 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117232 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116447 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121420 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113646 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188890 Printed all double excitations greater than 0.065730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8813 % Double Excitation Contribution : 10.1187 % ||T1||/||T2|| : 2.9804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.927497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086033 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.065966 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.077440 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.140739 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.105536 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.117453 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.072565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189612 Printed all double excitations greater than 0.063620 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= 0.248830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143295 3.899242 2 0.220931 6.011843 3 0.248834 6.771106 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.263306346733515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7621 % Double Excitation Contribution : 12.2379 % ||T1||/||T2|| : 2.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.813657 | | 3 1 | 2 4 | 95 | | -0.456257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125085 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.111071 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137871 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115234 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109198 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080481 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070522 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.187363 Printed all double excitations greater than 0.069965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1989 % Double Excitation Contribution : 10.8011 % ||T1||/||T2|| : 2.8737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.464722 | | 3 1 | 2 4 | 95 | | 0.786756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076889 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117232 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116447 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121420 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113647 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188890 Printed all double excitations greater than 0.065730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8813 % Double Excitation Contribution : 10.1187 % ||T1||/||T2|| : 2.9804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.927497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086033 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.065966 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.077440 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.140739 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.105536 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.117453 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.072565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189612 Printed all double excitations greater than 0.063620 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= 0.220931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143325 3.900067 2 0.220958 6.012565 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.291182237555148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7745 % Double Excitation Contribution : 12.2255 % ||T1||/||T2|| : 2.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.813734 | | 3 1 | 2 4 | 95 | | -0.456258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124996 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110998 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137819 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.115183 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.109151 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080425 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070473 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.187376 Printed all double excitations greater than 0.069930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2095 % Double Excitation Contribution : 10.7905 % ||T1||/||T2|| : 2.8753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.464719 | | 3 1 | 2 4 | 95 | | 0.786823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.076858 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.117154 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116372 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.121382 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113592 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.103611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.188902 Printed all double excitations greater than 0.065698 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143405 3.902253 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.368734778109726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8133 % Double Excitation Contribution : 12.1867 % ||T1||/||T2|| : 2.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.813942 | | 3 1 | 2 4 | 95 | | -0.456317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124766 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110782 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.137665 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.114996 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.108927 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.080249 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.070328 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.083322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.187418 Printed all double excitations greater than 0.069819 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.235418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1212285853 3.2987976115 2 0.2094326518 5.6989523547 3 0.2329504517 6.3389042441 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.390911349859266 @@ 3 2 -104.302707283330548 @@ 3 3 -104.279189483413049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.0288 % / 1.5328 % ||T1||/||T2|| : 7.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740355 | | 3 1 | 2 4 | 95 | | -0.588092 | | 3 1 | 4 4 | 97 | | 0.220201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043835 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037184 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.0203 % / 2.4225 % ||T1||/||T2|| : 6.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.629140 | | 3 1 | 2 4 | 95 | | 0.621447 | | 3 1 | 3 4 | 96 | | 0.310011 | | 3 1 | 4 4 | 97 | | -0.286945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045202 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041003 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6354 % Double Excitation Contribution (+/-): 0.0303 % / 2.3343 % ||T1||/||T2|| : 6.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.392699 | | 3 1 | 3 4 | 96 | | 0.878575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.035804 | | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.061400 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.055321 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.055991 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.051812 | | 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.045941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030754 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= 0.232950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121229 3.298812 2 0.209433 5.698971 3 0.232951 6.338918 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.279188966779373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.0288 % / 1.5328 % ||T1||/||T2|| : 7.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740355 | | 3 1 | 2 4 | 95 | | -0.588092 | | 3 1 | 4 4 | 97 | | 0.220201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043835 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037184 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.0203 % / 2.4225 % ||T1||/||T2|| : 6.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.629141 | | 3 1 | 2 4 | 95 | | 0.621445 | | 3 1 | 3 4 | 96 | | 0.310014 | | 3 1 | 4 4 | 97 | | -0.286945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045202 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041002 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6354 % Double Excitation Contribution (+/-): 0.0303 % / 2.3343 % ||T1||/||T2|| : 6.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | -0.392701 | | 3 1 | 3 4 | 96 | | 0.878574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.035804 | | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.061400 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.055320 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.055991 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.051812 | | 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | 0.045940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030754 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= 0.209433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121234 3.298950 2 0.209440 5.699151 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.302699994832651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.0288 % / 1.5328 % ||T1||/||T2|| : 7.9397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740350 | | 3 1 | 2 4 | 95 | | -0.588097 | | 3 1 | 4 4 | 97 | | 0.220203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043834 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040130 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044583 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041490 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037183 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029368 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027431 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.0203 % / 2.4225 % ||T1||/||T2|| : 6.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.629149 | | 3 1 | 2 4 | 95 | | 0.621438 | | 3 1 | 3 4 | 96 | | 0.310012 | | 3 1 | 4 4 | 97 | | -0.286942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046180 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045203 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.060321 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.051552 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.052954 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.031551 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041002 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.031571 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121287 3.300387 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.390852926339647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4440 % Double Excitation Contribution (+/-): 0.0287 % / 1.5273 % ||T1||/||T2|| : 7.9541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740382 | | 3 1 | 2 4 | 95 | | -0.588116 | | 3 1 | 4 4 | 97 | | 0.220196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.043717 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040029 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.044524 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.041421 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.037126 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.029294 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.027366 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.026201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024948 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.467739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2388585162 6.4996708551 2 0.3777787503 10.2798827221 3 0.4598333876 12.5127029815 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.273281418987565 @@ 4 2 -104.134361184799175 @@ 4 3 -104.052306547587449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6668 % Double Excitation Contribution : 13.3332 % ||T1||/||T2|| : 2.5495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.916875 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.088113 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123714 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.111615 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.136344 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.116943 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.111094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.186190 Printed all double excitations greater than 0.073029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3379 % Double Excitation Contribution : 94.6621 % ||T1||/||T2|| : 0.2375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.123352 | | 4 1 | 2 4 | 50 | | 0.146729 | | 4 1 | 3 4 | 51 | | -0.121811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.368294 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.376572 | | 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.202171 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.376572 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.350633 | | 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.202171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8219 Printed all single excitations greater than 0.046208 Printed all double excitations greater than 0.194589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7265 % Double Excitation Contribution : 38.2735 % ||T1||/||T2|| : 1.2700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.747771 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.318154 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.157997 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.157997 | | 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | -0.137138 | | 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | -0.137138 | | 3 2 1 1 | 4 4 4 4 | 97 97 | 18913 | 0.124729 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.130189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8834 Printed all single excitations greater than 0.157132 Printed all double excitations greater than 0.123731 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= 0.459833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238867 6.499889 2 0.377833 10.281357 3 0.459856 12.513316 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.052284001898784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6675 % Double Excitation Contribution : 13.3325 % ||T1||/||T2|| : 2.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.916881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.088099 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123719 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.111618 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.136351 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.116947 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.111100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.186191 Printed all double excitations greater than 0.073027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3423 % Double Excitation Contribution : 94.6577 % ||T1||/||T2|| : 0.2376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.123362 | | 4 1 | 2 4 | 50 | | 0.146848 | | 4 1 | 3 4 | 51 | | -0.121836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.368245 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.376548 | | 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.202162 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.376548 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.350653 | | 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.202162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8219 Printed all single excitations greater than 0.046227 Printed all double excitations greater than 0.194584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7223 % Double Excitation Contribution : 38.2777 % ||T1||/||T2|| : 1.2698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.747751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.318205 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.158050 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.158050 | | 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | -0.137115 | | 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | -0.137115 | | 3 2 1 1 | 4 4 4 4 | 97 97 | 18913 | 0.124721 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.130192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8834 Printed all single excitations greater than 0.157127 Printed all double excitations greater than 0.123738 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= 0.377833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238955 6.502308 2 0.378379 10.296222 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= 0.378379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238955 6.502293 2 0.378376 10.296126 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.133764260737522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7172 % Double Excitation Contribution : 13.2828 % ||T1||/||T2|| : 2.5551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.917156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.087847 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123453 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.111384 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.136223 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.116769 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.110905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.186244 Printed all double excitations greater than 0.072891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3967 % Double Excitation Contribution : 94.6033 % ||T1||/||T2|| : 0.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.123575 | | 4 1 | 2 4 | 50 | | 0.147779 | | 4 1 | 3 4 | 51 | | -0.122653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.367771 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.376152 | | 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.202137 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.376152 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.350384 | | 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.202137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8215 Printed all single excitations greater than 0.046461 Printed all double excitations greater than 0.194529 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239098 6.506195 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239098 6.506192 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.273041784495803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7915 % Double Excitation Contribution : 13.2085 % ||T1||/||T2|| : 2.5634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.917559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.087492 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123099 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.111064 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.135998 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.116494 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | -0.110521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.186324 Printed all double excitations greater than 0.072687 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.462190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2389194762 6.5013296615 2 0.3701718194 10.0728876025 3 0.4577739798 12.4566636467 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.273220458969618 @@ 4 2 -104.141968115707570 @@ 4 3 -104.054365955310686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5666 % Double Excitation Contribution (+/-): 0.0261 % / 2.4073 % ||T1||/||T2|| : 6.3320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.970528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.064013 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.057786 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068353 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.060513 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.057507 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0774 % Double Excitation Contribution (+/-): 0.0945 % / 99.8281 % ||T1||/||T2|| : 0.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.013405 | | 2 3 | 2 1 | 97 | | -0.012428 | | 3 2 | 1 1 | 65 | | -0.013405 | | 3 2 | 2 1 | 66 | | 0.012428 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | 0.390224 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.402162 | | 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | 0.216901 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | -0.402162 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | 0.381185 | | 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | 0.216901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8461 Printed all single excitations greater than 0.005564 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5663 % Double Excitation Contribution (+/-): 0.0395 % / 12.3942 % ||T1||/||T2|| : 2.6538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.917694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 1 4 4 | 96 94 | (-) 18324 | 0.121145 | | 3 2 1 1 | 3 2 4 4 | 96 95 | (-) 18520 | -0.135120 | | 3 2 1 1 | 1 3 4 4 | 94 96 | (-) 18714 | -0.121144 | | 3 2 1 1 | 2 3 4 4 | 95 96 | (-) 18715 | 0.135122 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.072309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.187154 Printed all double excitations greater than 0.070523 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= 0.457774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238921 6.501359 2 0.370203 10.073734 3 0.457778 12.456775 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.054361849031224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5666 % Double Excitation Contribution (+/-): 0.0261 % / 2.4073 % ||T1||/||T2|| : 6.3320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.970528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.064013 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.057786 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068353 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.060513 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.057507 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.035319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0774 % Double Excitation Contribution (+/-): 0.0945 % / 99.8281 % ||T1||/||T2|| : 0.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.013405 | | 2 3 | 2 1 | 97 | | -0.012428 | | 3 2 | 1 1 | 65 | | -0.013405 | | 3 2 | 2 1 | 66 | | 0.012428 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | 0.390224 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.402162 | | 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | 0.216901 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | -0.402162 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | 0.381185 | | 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | 0.216901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8461 Printed all single excitations greater than 0.005564 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5663 % Double Excitation Contribution (+/-): 0.0395 % / 12.3942 % ||T1||/||T2|| : 2.6538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.917693 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 1 4 4 | 96 94 | (-) 18324 | 0.121145 | | 3 2 1 1 | 3 2 4 4 | 96 95 | (-) 18520 | -0.135120 | | 3 2 1 1 | 1 3 4 4 | 94 96 | (-) 18714 | -0.121144 | | 3 2 1 1 | 2 3 4 4 | 95 96 | (-) 18715 | 0.135122 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.072309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.187154 Printed all double excitations greater than 0.070523 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= 0.370203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238993 6.503318 2 0.370803 10.090071 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= 0.370803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238992 6.503314 2 0.370799 10.089963 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.141340617813668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5774 % Double Excitation Contribution (+/-): 0.0260 % / 2.3966 % ||T1||/||T2|| : 6.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.970581 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.063821 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.057617 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068237 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.060380 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.057379 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.035225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0782 % Double Excitation Contribution (+/-): 0.0946 % / 99.8273 % ||T1||/||T2|| : 0.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.013478 | | 2 3 | 2 1 | 97 | | -0.012483 | | 3 2 | 1 1 | 65 | | -0.013478 | | 3 2 | 2 1 | 66 | | 0.012483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | 0.389880 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | -0.401853 | | 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | 0.216922 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | -0.401853 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | 0.380867 | | 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | 0.216922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8455 Printed all single excitations greater than 0.005592 Printed all double excitations greater than 0.199922 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239092 6.506030 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.273047715136741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5917 % Double Excitation Contribution (+/-): 0.0259 % / 2.3824 % ||T1||/||T2|| : 6.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.970647 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.063585 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.057408 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068071 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.060207 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.057177 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.035097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031037 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.1451453148 Total MP2 energy: -104.4884167527 Total CC2 energy: -104.4911433541 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1329373 | 3.61741 | 29176.369 | 95.30 | | ^1A1 | 2 | 0.1928811 | 5.24856 | 42332.512 | 96.10 | | ^1A1 | 3 | 0.2178861 | 5.92898 | 47820.474 | 96.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1060658 | 2.88620 | 23278.760 | 99.59 | | ^3A1 | 2 | 0.1650152 | 4.49029 | 36216.652 | 99.37 | | ^3A1 | 3 | 0.2033775 | 5.53418 | 44636.192 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1524676 | 4.14885 | 33462.769 | 94.84 | | ^1B1 | 2 | 0.2279524 | 6.20290 | 50029.760 | 95.39 | | ^1B1 | 3 | 0.2567230 | 6.98579 | 56344.192 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1241816 | 3.37915 | 27254.721 | 99.52 | | ^3B1 | 2 | 0.2150608 | 5.85210 | 47200.394 | 99.05 | | ^3B1 | 3 | 0.2398384 | 6.52633 | 52638.436 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1524676 | 4.14885 | 33462.769 | 94.84 | | ^1B2 | 2 | 0.2279524 | 6.20290 | 50029.760 | 95.39 | | ^1B2 | 3 | 0.2567230 | 6.98579 | 56344.192 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1241816 | 3.37915 | 27254.721 | 99.52 | | ^3B2 | 2 | 0.2150608 | 5.85210 | 47200.394 | 99.05 | | ^3B2 | 3 | 0.2398384 | 6.52633 | 52638.436 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2497476 | 6.79598 | 54813.259 | 94.91 | | ^1A2 | 2 | 0.4727656 | 12.86461 | 103760.058 | 94.62 | | ^1A2 | 3 | 0.5301136 | 14.42513 | 116346.496 | 92.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2468594 | 6.71739 | 54179.378 | 99.33 | | ^3A2 | 2 | 0.4690048 | 12.76227 | 102934.650 | 99.27 | | ^3A2 | 3 | 0.5291772 | 14.39964 | 116140.966 | 99.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.3582060336 2 ^1A1 -104.2982622358 3 ^1A1 -104.2732572412 1 ^3A1 -104.3850775165 2 ^3A1 -104.3261281450 3 ^3A1 -104.2877658954 1 ^1B1 -104.3386757568 2 ^1B1 -104.2631909941 3 ^1B1 -104.2344203254 1 ^3B1 -104.3669617065 2 ^3B1 -104.2760825313 3 ^3B1 -104.2513049902 1 ^1B2 -104.3386757568 2 ^1B2 -104.2631909941 3 ^1B2 -104.2344203254 1 ^3B2 -104.3669617065 2 ^3B2 -104.2760825313 3 ^3B2 -104.2513049902 1 ^1A2 -104.2413957660 2 ^1A2 -104.0183777412 3 ^1A2 -103.9610297090 1 ^3A2 -104.2442839408 2 ^3A2 -104.0221385770 3 ^3A2 -103.9619661713 Total SCF energy: -104.1451453148 Total RSTAR energy: -104.4911433541 Total CCSD energy: -104.5050173702 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1295579 | 3.52545 | 28434.678 | 91.36 | | ^1A1 | 2 | 0.1891953 | 5.14827 | 41523.575 | 91.73 | | ^1A1 | 3 | 0.2153957 | 5.86121 | 47273.882 | 92.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1063795 | 2.89473 | 23347.609 | 99.10 | | ^3A1 | 2 | 0.1633566 | 4.44516 | 35852.633 | 98.58 | | ^3A1 | 3 | 0.2011820 | 5.47444 | 44154.351 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1472830 | 4.00777 | 32324.872 | 89.88 | | ^1B1 | 2 | 0.2243747 | 6.10555 | 49244.559 | 91.15 | | ^1B1 | 3 | 0.2526247 | 6.87427 | 55444.705 | 91.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1226504 | 3.33749 | 26918.643 | 98.76 | | ^3B1 | 2 | 0.2121409 | 5.77265 | 46559.544 | 98.02 | | ^3B1 | 3 | 0.2354180 | 6.40605 | 51668.278 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1472830 | 4.00777 | 32324.872 | 89.88 | | ^1B2 | 2 | 0.2243747 | 6.10555 | 49244.559 | 91.15 | | ^1B2 | 3 | 0.2526247 | 6.87427 | 55444.705 | 91.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1226504 | 3.33749 | 26918.643 | 98.76 | | ^3B2 | 2 | 0.2121409 | 5.77265 | 46559.544 | 98.02 | | ^3B2 | 3 | 0.2354180 | 6.40605 | 51668.278 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2427614 | 6.60587 | 53279.971 | 88.92 | | ^1A2 | 2 | 0.4023116 | 10.94745 | 88297.179 | 8.73 | | ^1A2 | 3 | 0.4677387 | 12.72782 | 102656.775 | 75.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2417092 | 6.57724 | 53049.042 | 98.06 | | ^3A2 | 2 | 0.3951345 | 10.75216 | 86722.007 | 0.10 | | ^3A2 | 3 | 0.4621904 | 12.57684 | 101439.058 | 97.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.3754594418 2 ^1A1 -104.3158220401 3 ^1A1 -104.2896217109 1 ^3A1 -104.3986378342 2 ^3A1 -104.3416607533 3 ^3A1 -104.3038353421 1 ^1B1 -104.3577344164 2 ^1B1 -104.2806426476 3 ^1B1 -104.2523927032 1 ^3B1 -104.3823670065 2 ^3B1 -104.2928764762 3 ^3B1 -104.2695993736 1 ^1B2 -104.3577344164 2 ^1B2 -104.2806426476 3 ^1B2 -104.2523927032 1 ^3B2 -104.3823670065 2 ^3B2 -104.2928764762 3 ^3B2 -104.2695993736 1 ^1A2 -104.2622559561 2 ^1A2 -104.1027058180 3 ^1A2 -104.0372786828 1 ^3A2 -104.2633081460 2 ^3A2 -104.1098828269 3 ^3A2 -104.0428270079 Total SCF energy: -104.1451453148 Total RSTAR energy: -104.5050173702 Total CC3 energy: -104.5121399351 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1262633 | 3.43580 | 27711.582 | 89.45 | | ^1A1 | 2 | 0.1854759 | 5.04706 | 40707.259 | 89.96 | | ^1A1 | 3 | 0.2123064 | 5.77715 | 46595.861 | 91.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1055658 | 2.87259 | 23169.021 | 98.89 | | ^3A1 | 2 | 0.1618570 | 4.40435 | 35523.495 | 98.22 | | ^3A1 | 3 | 0.1990357 | 5.41604 | 43683.276 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1434052 | 3.90225 | 31473.794 | 87.81 | | ^1B1 | 2 | 0.2209577 | 6.01256 | 48494.609 | 89.21 | | ^1B1 | 3 | 0.2488336 | 6.77111 | 54612.660 | 89.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1212870 | 3.30039 | 26619.421 | 98.44 | | ^3B1 | 2 | 0.2094399 | 5.69915 | 45966.753 | 97.56 | | ^3B1 | 3 | 0.2329510 | 6.33892 | 51126.827 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1434052 | 3.90225 | 31473.794 | 87.81 | | ^1B2 | 2 | 0.2209577 | 6.01256 | 48494.609 | 89.21 | | ^1B2 | 3 | 0.2488336 | 6.77111 | 54612.660 | 89.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1212870 | 3.30039 | 26619.421 | 98.44 | | ^3B2 | 2 | 0.2094399 | 5.69915 | 45966.753 | 97.56 | | ^3B2 | 3 | 0.2329510 | 6.33892 | 51126.827 | 97.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2390982 | 6.50619 | 52475.978 | 86.79 | | ^1A2 | 2 | 0.3783757 | 10.29613 | 83043.861 | 5.40 | | ^1A2 | 3 | 0.4598559 | 12.51332 | 100926.711 | 61.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2390922 | 6.50603 | 52474.676 | 97.59 | | ^3A2 | 2 | 0.3707993 | 10.08996 | 81381.043 | 0.08 | | ^3A2 | 3 | 0.4577781 | 12.45678 | 100470.676 | 87.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.3858766773 2 ^1A1 -104.3266640138 3 ^1A1 -104.2998335689 1 ^3A1 -104.4065741058 2 ^3A1 -104.3502829818 3 ^3A1 -104.3131042839 1 ^1B1 -104.3687347781 2 ^1B1 -104.2911822376 3 ^1B1 -104.2633063467 1 ^3B1 -104.3908529263 2 ^3B1 -104.3026999948 3 ^3B1 -104.2791889668 1 ^1B2 -104.3687347781 2 ^1B2 -104.2911822376 3 ^1B2 -104.2633063467 1 ^3B2 -104.3908529263 2 ^3B2 -104.3026999948 3 ^3B2 -104.2791889668 1 ^1A2 -104.2730417845 2 ^1A2 -104.1337642607 3 ^1A2 -104.0522840019 1 ^3A2 -104.2730477151 2 ^3A2 -104.1413406178 3 ^3A2 -104.0543618490 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39101.461 9842.003 Date and time (Linux) : Thu Jan 23 10:15:03 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 51 minutes 49 seconds Total wall time used in DALTON: 2 hours 44 minutes 4 seconds Date and time (Linux) : Thu Jan 23 10:15:03 2020 Host name : nazare013.cluster