************************************************************************ *************** 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 07:31:30 2020 Host name : nazare065.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 1.300 ******************************************************************* *********** 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 0.35060596 Isotope 1 3 : 0.00000000 0.00000000 -0.94939404 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 -0.9493940396 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.424834 0.000000 1.000000 0.000000 IC 2.424834 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 208417.98 MHz ( 6.952076 cm-1) @ Nuclear repulsion energy : 20.769230769231 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 0.30727152 0.78100626 2.60515647 Time used in DERHAM is 0.17 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.91 seconds Total CPU time used in HERMIT: 5.31 seconds Total wall time used in HERMIT: 1.59 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 -26.390363 -3.078868 -1.285779 -0.449827 -0.178569 -0.105793 Huckel EWMO eigenvalues for symmetry : 2 -0.746906 -0.113094 Huckel EWMO eigenvalues for symmetry : 3 -0.746906 -0.113094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:31:32 2020 Host name : nazare065.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 1.13 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -104.534403421 4.95D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.910973 @ MULPOP Li 0.94; F -0.94; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.217027256 9.81D-01 -6.83D-01 4 1 1 0 Virial theorem: -V/T = 1.945373 @ MULPOP Li 0.10; F -0.10; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.328197944 3.94D-01 -1.11D-01 4 1 1 0 Virial theorem: -V/T = 1.945362 @ MULPOP Li -0.16; F 0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.378517252 3.30D-01 -5.03D-02 4 1 1 0 Virial theorem: -V/T = 1.954371 @ MULPOP Li -0.34; F 0.34; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.398684224 2.18D-01 -2.02D-02 4 1 1 0 Virial theorem: -V/T = 1.954529 @ MULPOP Li -0.41; F 0.41; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.419749118 1.10D-01 -2.11D-02 4 1 1 0 Virial theorem: -V/T = 1.958187 @ MULPOP Li -0.58; F 0.58; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.421635804 3.23D-02 -1.89D-03 4 1 1 0 Virial theorem: -V/T = 1.957774 @ MULPOP Li -0.61; F 0.61; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -105.421992701 1.20D-02 -3.57D-04 4 1 1 0 Virial theorem: -V/T = 1.958161 @ MULPOP Li -0.63; F 0.63; ----------------------------------------------------------------------------- @ 9 -105.422016835 1.58D-03 -2.41D-05 4 1 1 0 Virial theorem: -V/T = 1.958117 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 10 -105.422017739 4.02D-04 -9.05D-07 4 1 1 0 Virial theorem: -V/T = 1.958100 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 11 -105.422017765 1.61D-04 -2.55D-08 4 1 1 0 Virial theorem: -V/T = 1.958112 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 12 -105.422017766 2.03D-05 -1.08D-09 4 1 1 0 Virial theorem: -V/T = 1.958109 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 13 -105.422017766 3.35D-06 -8.46D-11 4 1 1 0 Virial theorem: -V/T = 1.958109 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 14 -105.422017766 3.56D-07 -2.42D-12 4 1 1 0 @ *** DIIS converged in 14 iterations ! @ Converged SCF energy, gradient: -105.422017766040 3.56D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.43837269 -3.13776712 -1.42914521 -0.28663348 0.02651417 0.03626665 0.09839579 0.12709443 0.17439621 0.18023333 0.23200684 0.33047394 0.42694422 0.46855784 0.47250386 0.49772128 0.56259243 0.70924836 0.86753862 0.96355755 0.98363083 1.14721610 1.18476126 1.26358878 2 B1 -0.90399866 0.03551619 0.12953576 0.17912440 0.34229495 0.47379047 0.49614758 0.50039619 0.71504368 0.98974506 1.13819438 1.25721544 1.27939281 1.36211409 1.38179308 1.78413625 2.19300894 2.59734269 3.70110407 4.02351878 4.68668015 3 B2 -0.90399866 0.03551619 0.12953576 0.17912440 0.34229495 0.47379047 0.49614758 0.50039619 0.71504368 0.98974506 1.13819438 1.25721544 1.27939281 1.36211409 1.38179308 1.78413625 2.19300894 2.59734269 3.70110407 4.02351878 4.68668015 4 A2 0.17439621 0.47250386 0.49772128 0.98363083 1.18476126 1.26358878 1.34225087 1.92433774 2.57803043 4.78424388 5.99306301 11.59090125 11.79555907 14.99461443 15.36496951 31.75522257 E(LUMO) : 0.02651417 au (symmetry 1) - E(HOMO) : -0.28663348 au (symmetry 1) ------------------------------------------ gap : 0.31314765 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.394 1.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.422017766040 @ Nuclear repulsion: 20.769230769231 @ Electronic energy: -126.191248535271 @ Final gradient norm: 0.000000356080 Date and time (Linux) : Thu Jan 23 07:31:33 2020 Host name : nazare065.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 -0.0022 -1.0365 0.1529 0.0948 -0.0469 0.0024 -0.0456 2 Li :s -0.0026 -0.2576 -0.3621 0.6199 -0.2058 -0.0582 -0.3703 3 Li :s -0.0038 -0.6431 -0.0997 -0.1364 -23.8167 -1.3375 43.7851 4 Li :s -0.0018 -0.5158 -0.0483 0.2554 44.8688 -4.9871 -76.0143 5 Li :s 0.0000 0.0162 0.0013 -0.0470 -5.3826 0.2484 6.3400 6 Li :pz -0.0006 -0.2296 -0.0718 0.4668 -0.0728 -0.0282 -0.1353 7 Li :pz 0.0007 0.2891 0.0931 -0.0148 0.9515 -2.7119 -0.0280 8 Li :pz 0.0000 0.0051 0.0017 -0.0263 0.1439 -1.0739 0.7225 9 Li :pz -0.0000 -0.0009 -0.0004 0.0013 -0.0826 1.4888 -0.4271 10 Li :dxx 0.0001 0.0276 0.0144 -0.0349 -0.0060 0.0621 -0.0060 11 Li :dyy 0.0001 0.0276 0.0144 -0.0349 -0.0060 0.0621 -0.0060 12 Li :dzz 0.0000 -0.0091 0.0025 0.0338 0.0689 -0.1892 0.1054 13 Li :dxx 0.0010 0.1619 0.0192 -0.0415 -0.4124 0.6592 0.3997 14 Li :dyy 0.0010 0.1619 0.0192 -0.0415 -0.4124 0.6592 0.3997 15 Li :dzz 0.0010 0.1918 0.0234 -0.0545 -0.4995 0.8533 -0.1931 16 Li :dxx 0.0003 0.0812 0.0085 -0.0567 -4.9570 0.6733 8.3782 17 Li :dyy 0.0003 0.0812 0.0085 -0.0567 -4.9570 0.6733 8.3782 18 Li :dzz 0.0003 0.0803 0.0070 -0.0928 -4.8949 0.6807 8.6595 19 Li :fxxz -0.0002 -0.0310 -0.0064 0.0236 -0.0717 0.1351 0.0532 20 Li :fyyz -0.0002 -0.0310 -0.0064 0.0236 -0.0717 0.1351 0.0532 21 Li :fzzz -0.0002 -0.0383 -0.0099 0.0373 -0.0641 0.0844 0.0558 22 Li :fxxz -0.0000 -0.0201 -0.0083 0.0093 -0.0865 0.3029 -0.0636 23 Li :fyyz -0.0000 -0.0201 -0.0083 0.0093 -0.0865 0.3029 -0.0636 24 Li :fzzz -0.0000 -0.0179 -0.0074 -0.0006 -0.0836 0.3035 -0.0395 25 Li :g500 -0.0000 -0.0028 -0.0002 -0.0011 0.0063 -0.0045 -0.0171 26 Li :g500 -0.0001 -0.0056 -0.0003 -0.0022 0.0126 -0.0090 -0.0341 27 Li :g500 -0.0001 -0.0086 0.0000 0.0005 0.0206 -0.0406 0.0231 28 Li :g500 -0.0000 -0.0028 -0.0002 -0.0011 0.0063 -0.0045 -0.0171 29 Li :g500 -0.0001 -0.0086 0.0000 0.0005 0.0206 -0.0406 0.0231 30 Li :g500 -0.0000 -0.0073 -0.0006 0.0037 0.0140 -0.0411 0.0434 31 F :s -1.0016 0.0108 0.0047 0.0027 -0.0005 0.0030 -0.0024 32 F :s -0.0090 -0.4070 -0.8800 0.3161 -0.0339 -0.0210 -0.0581 33 F :s -0.0012 -0.0510 -0.0080 0.0357 -0.0074 -0.0512 0.0325 34 F :s 0.0023 0.1808 -0.0325 -0.0583 -0.1456 0.0559 0.4106 35 F :s 0.0067 0.5231 -0.0424 -0.3650 -0.3446 2.6211 -1.3467 36 F :pz 0.0061 0.2904 -0.3207 -0.7651 0.1850 0.0152 0.2983 37 F :pz -0.0021 0.0172 0.0015 -0.0322 -0.0489 0.0453 0.0919 38 F :pz -0.0024 -0.1743 0.1053 0.0455 0.2459 -0.2091 -0.3619 39 F :pz -0.0018 -0.1431 0.0567 -0.0699 0.0915 -0.2443 0.2322 45 F :dzz 0.0014 -0.0328 0.0051 0.0146 -0.0008 -0.0044 0.0021 46 F :dxx -0.0003 -0.0166 -0.0080 0.0093 -0.0250 -0.0371 0.0875 47 F :dyy -0.0003 -0.0166 -0.0080 0.0093 -0.0250 -0.0371 0.0875 48 F :dzz -0.0004 0.0087 -0.0036 -0.0183 -0.0265 -0.0244 0.1073 52 F :fxxz -0.0000 0.0053 -0.0041 -0.0064 -0.0194 0.0148 0.0343 53 F :fyyz -0.0000 0.0053 -0.0041 -0.0064 -0.0194 0.0148 0.0343 54 F :fzzz -0.0000 0.0043 -0.0061 -0.0040 -0.0197 0.0142 0.0333 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0328 -0.0000 -0.0978 -0.0336 0.0019 -0.1386 0.2051 2 Li :s 0.1475 -0.0000 -0.2044 -0.4192 0.2090 -0.3937 0.2416 3 Li :s 16.6877 0.0000 -28.7497 -55.8285 -21.5230 58.4115 15.0530 4 Li :s -49.6754 -0.0000 49.3758 88.7373 85.9614 -85.1627 -25.9333 5 Li :s 3.2668 0.0000 -3.2452 -5.2876 -3.9240 4.1257 1.2761 6 Li :pz -0.0962 0.0000 0.0702 -0.1047 0.1217 0.0244 0.0620 7 Li :pz -7.7013 0.0000 -0.1197 -2.0900 18.3861 6.7018 -2.8245 8 Li :pz -3.2415 0.0000 -0.4719 -1.3199 3.7741 1.5656 0.3951 9 Li :pz 1.3802 -0.0000 0.2019 0.4179 -0.9573 -0.3923 -0.1097 10 Li :dxx 0.1917 -0.4172 -0.2054 0.1410 -0.5875 0.6570 -0.2314 11 Li :dyy 0.1917 0.4172 -0.2054 0.1410 -0.5875 0.6570 -0.2314 12 Li :dzz -0.5368 0.0000 0.4606 -0.6555 1.0671 0.8326 -1.0446 13 Li :dxx 1.9692 1.8883 0.8415 -0.3115 -4.0311 -3.3194 -0.8417 14 Li :dyy 1.9692 -1.8883 0.8415 -0.3115 -4.0311 -3.3194 -0.8417 15 Li :dzz 2.6647 -0.0000 -2.2609 2.4945 -5.2845 -1.6801 1.9905 16 Li :dxx 6.0029 -0.9203 -6.1974 -10.1569 -11.2216 10.7397 3.4160 17 Li :dyy 6.0029 0.9203 -6.1974 -10.1569 -11.2216 10.7397 3.4160 18 Li :dzz 5.9377 0.0000 -4.7528 -11.0407 -11.2134 10.2230 2.8212 19 Li :fxxz 0.4107 0.0053 0.0075 0.0391 -0.9626 0.0662 -0.4855 20 Li :fyyz 0.4107 -0.0053 0.0075 0.0391 -0.9626 0.0662 -0.4855 21 Li :fzzz 0.2752 0.0000 -0.0017 -0.0331 -0.6420 0.1486 -0.3823 22 Li :fxxz 0.8477 -0.0111 0.0295 0.3116 -2.0255 -1.0961 0.7489 23 Li :fyyz 0.8477 0.0111 0.0295 0.3116 -2.0255 -1.0961 0.7489 24 Li :fzzz 0.8744 -0.0000 0.0406 0.3528 -2.0471 -0.5888 -0.3745 25 Li :g500 -0.0092 -0.1441 -0.0766 0.0444 -0.0132 0.1650 0.0623 26 Li :g500 -0.0184 -0.0000 -0.1533 0.0889 -0.0263 0.3299 0.1246 27 Li :g500 -0.1116 -0.1427 0.0833 -0.1507 0.1711 0.3420 -0.2682 28 Li :g500 -0.0092 0.1441 -0.0766 0.0444 -0.0132 0.1650 0.0623 29 Li :g500 -0.1116 0.1427 0.0833 -0.1507 0.1711 0.3420 -0.2682 30 Li :g500 -0.1131 0.0000 0.1596 -0.2038 0.2100 0.2237 -0.4037 31 F :s 0.0081 -0.0000 0.0086 -0.0017 -0.0166 -0.0274 0.0231 32 F :s 0.1069 -0.0000 0.0679 -0.0067 0.0774 0.0163 0.1309 33 F :s -0.1126 0.0000 -0.0845 -0.0268 0.2748 0.4558 -0.3674 34 F :s 0.3465 0.0000 0.0300 -0.4490 -0.6966 1.9067 -2.8883 35 F :s 7.0534 -0.0000 0.3423 3.7533 -16.4287 -13.1122 10.6200 36 F :pz 0.0267 -0.0000 -0.0448 0.3515 0.0783 0.0078 0.0817 37 F :pz 0.1573 0.0000 -0.0171 -0.1112 -0.3785 0.0799 0.0251 38 F :pz -0.7648 -0.0000 0.0929 0.5114 1.7822 -0.4077 -0.0585 39 F :pz -0.8619 -0.0000 0.0663 -0.3562 1.8268 -0.3974 3.2246 40 F :dxx -0.0025 -0.0001 -0.0031 -0.0007 0.0084 0.0101 -0.0083 41 F :dyy -0.0025 0.0001 -0.0031 -0.0007 0.0084 0.0101 -0.0083 42 F :dzz -0.0022 0.0000 -0.0026 0.0021 0.0036 0.0138 -0.0095 43 F :dxx -0.0065 -0.0015 -0.0075 -0.0052 0.0203 0.0324 -0.0310 44 F :dyy -0.0065 0.0015 -0.0075 -0.0052 0.0203 0.0324 -0.0310 45 F :dzz -0.0150 0.0000 -0.0010 0.0009 0.0266 0.0402 -0.0213 46 F :dxx -0.0550 -0.0073 -0.0516 -0.1095 0.1468 0.6274 -0.7310 47 F :dyy -0.0550 0.0073 -0.0516 -0.1095 0.1468 0.6274 -0.7310 48 F :dzz -0.0291 0.0000 -0.0745 -0.0871 0.0671 0.6747 -0.7470 52 F :fxxz 0.0540 0.0011 -0.0068 -0.0473 -0.1314 0.0342 0.0296 53 F :fyyz 0.0540 -0.0011 -0.0068 -0.0473 -0.1314 0.0342 0.0296 54 F :fzzz 0.0534 0.0000 -0.0046 -0.0494 -0.1277 0.0298 0.0322 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1838 0.0036 -0.0135 -0.0395 0.0245 0.0063 -0.1247 2 Li :px 0.4040 1.1391 -3.1530 0.5677 -8.0066 6.4944 -4.1066 3 Li :px 0.0083 0.8179 -2.8053 0.2552 -3.2118 -0.0250 -1.1036 4 Li :px -0.0015 -1.4162 1.3604 -0.0919 0.9382 0.0495 0.2861 5 Li :dxz -0.0364 0.2043 -0.5613 0.9724 -1.2390 1.0611 -2.6227 6 Li :dxz 0.0418 0.0144 0.0249 -4.0115 -1.0834 -1.7436 8.7361 7 Li :dxz -0.0068 -0.0058 0.0068 1.8783 0.3235 0.3125 -1.7299 8 Li :fxxx -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386 9 Li :fxyy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386 10 Li :fxzz -0.0392 0.0497 -0.1354 0.0385 -0.3545 -0.0610 -0.2517 11 Li :fxxx -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896 12 Li :fxyy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896 13 Li :fxzz -0.0254 -0.1105 0.3358 -0.0290 0.7354 0.6563 0.5428 14 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334 15 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334 16 Li :g500 -0.0033 0.0409 -0.1155 0.3389 -0.2360 0.4245 -0.8212 17 F :px -0.9724 0.0373 0.1465 -0.0321 -0.1966 -0.0335 -0.1278 18 F :px -0.0329 0.0501 -0.1360 -0.0138 -0.2707 -0.5088 -0.1911 19 F :px 0.1102 -0.2116 0.6038 0.0159 1.1301 2.1363 0.8820 20 F :px 0.0421 -0.7116 1.9614 -0.4999 5.3695 -5.3289 2.4460 22 F :dxz 0.0101 0.0003 -0.0024 -0.0013 -0.0053 0.0007 0.0153 23 F :dxz 0.0253 0.0183 -0.0587 -0.0152 -0.1330 0.0200 0.0167 27 F :fxxx -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808 28 F :fxyy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808 29 F :fxzz -0.0200 0.0183 -0.0490 0.0002 -0.0937 -0.2125 -0.0826 Orbital 8 9 10 11 1 Li :px 0.0000 -0.2701 0.1403 0.3179 2 Li :px -0.0000 -23.0277 -28.1416 1.6516 3 Li :px -0.0000 -2.6155 -1.0428 -1.0345 4 Li :px 0.0000 0.6018 0.1807 0.2647 5 Li :dxz -0.0000 -2.3290 -5.8899 -2.0425 6 Li :dxz -0.0000 -4.2862 7.2339 7.5661 7 Li :dxz -0.0000 0.6367 -0.9307 -0.8617 8 Li :fxxx 0.0851 0.7187 0.8897 -0.0646 9 Li :fxyy -0.2552 0.7187 0.8897 -0.0646 10 Li :fxzz -0.0000 -0.6862 -0.6984 -0.6024 11 Li :fxxx -0.2650 2.3045 2.3498 0.0864 12 Li :fxyy 0.7951 2.3045 2.3498 0.0864 13 Li :fxzz 0.0000 1.6248 1.3443 0.5315 14 Li :g500 -0.0008 -0.0476 -1.3164 -0.5060 15 Li :g500 0.0024 -0.0476 -1.3164 -0.5060 16 Li :g500 -0.0000 -0.3607 -1.5780 -0.8278 17 F :px -0.0000 0.4028 0.0021 0.3619 18 F :px -0.0000 -0.4512 0.0223 -0.8336 19 F :px 0.0000 1.9895 -0.0351 3.7521 20 F :px 0.0000 13.1517 18.0459 -2.3999 21 F :dxz -0.0000 0.0077 0.0040 -0.0173 22 F :dxz -0.0000 -0.0056 -0.0194 0.0024 23 F :dxz -0.0000 -0.3215 -0.3853 0.1931 24 F :fxxx 0.0005 0.0005 0.0048 -0.0129 25 F :fxyy -0.0015 0.0005 0.0048 -0.0129 27 F :fxxx -0.0031 -0.1435 0.0382 -0.3577 28 F :fxyy 0.0092 -0.1435 0.0382 -0.3577 29 F :fxzz -0.0000 -0.1366 0.0581 -0.3674 32 F :g500 -0.0000 0.0046 0.0052 -0.0100 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1838 0.0036 -0.0135 -0.0395 0.0245 0.0063 -0.1247 2 Li :py 0.4040 1.1391 -3.1530 0.5677 -8.0066 6.4944 -4.1066 3 Li :py 0.0083 0.8179 -2.8053 0.2552 -3.2118 -0.0250 -1.1036 4 Li :py -0.0015 -1.4162 1.3604 -0.0919 0.9382 0.0495 0.2861 5 Li :dyz -0.0364 0.2043 -0.5613 0.9724 -1.2390 1.0611 -2.6227 6 Li :dyz 0.0418 0.0144 0.0249 -4.0115 -1.0834 -1.7436 8.7361 7 Li :dyz -0.0068 -0.0058 0.0068 1.8783 0.3235 0.3125 -1.7299 8 Li :fxxy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386 9 Li :fyyy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386 10 Li :fyzz -0.0392 0.0497 -0.1354 0.0385 -0.3545 -0.0610 -0.2517 11 Li :fxxy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896 12 Li :fyyy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896 13 Li :fyzz -0.0254 -0.1105 0.3358 -0.0290 0.7354 0.6563 0.5428 14 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334 15 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334 16 Li :g500 -0.0033 0.0409 -0.1155 0.3389 -0.2360 0.4245 -0.8212 17 F :py -0.9724 0.0373 0.1465 -0.0321 -0.1966 -0.0335 -0.1278 18 F :py -0.0329 0.0501 -0.1360 -0.0138 -0.2707 -0.5088 -0.1911 19 F :py 0.1102 -0.2116 0.6038 0.0159 1.1301 2.1363 0.8820 20 F :py 0.0421 -0.7116 1.9614 -0.4999 5.3695 -5.3289 2.4460 22 F :dyz 0.0101 0.0003 -0.0024 -0.0013 -0.0053 0.0007 0.0153 23 F :dyz 0.0253 0.0183 -0.0587 -0.0152 -0.1330 0.0200 0.0167 27 F :fxxy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808 28 F :fyyy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808 29 F :fyzz -0.0200 0.0183 -0.0490 0.0002 -0.0937 -0.2125 -0.0826 Orbital 8 9 10 11 1 Li :py -0.0000 -0.2701 0.1403 0.3179 2 Li :py -0.0000 -23.0277 -28.1416 1.6516 3 Li :py -0.0000 -2.6155 -1.0428 -1.0345 4 Li :py 0.0000 0.6018 0.1807 0.2647 5 Li :dyz -0.0000 -2.3290 -5.8899 -2.0425 6 Li :dyz -0.0000 -4.2862 7.2339 7.5661 7 Li :dyz -0.0000 0.6367 -0.9307 -0.8617 8 Li :fxxy -0.2552 0.7187 0.8897 -0.0646 9 Li :fyyy 0.0851 0.7187 0.8897 -0.0646 10 Li :fyzz -0.0000 -0.6862 -0.6984 -0.6024 11 Li :fxxy 0.7951 2.3045 2.3498 0.0864 12 Li :fyyy -0.2650 2.3045 2.3498 0.0864 13 Li :fyzz 0.0000 1.6248 1.3443 0.5315 14 Li :g500 0.0024 -0.0476 -1.3164 -0.5060 15 Li :g500 -0.0008 -0.0476 -1.3164 -0.5060 16 Li :g500 -0.0000 -0.3607 -1.5780 -0.8278 17 F :py -0.0000 0.4028 0.0021 0.3619 18 F :py -0.0000 -0.4512 0.0223 -0.8336 19 F :py 0.0000 1.9895 -0.0351 3.7521 20 F :py 0.0000 13.1517 18.0459 -2.3999 21 F :dyz -0.0000 0.0077 0.0040 -0.0173 22 F :dyz -0.0000 -0.0056 -0.0194 0.0024 23 F :dyz 0.0000 -0.3215 -0.3853 0.1931 24 F :fxxy -0.0015 0.0005 0.0048 -0.0129 25 F :fyyy 0.0005 0.0005 0.0048 -0.0129 27 F :fxxy 0.0092 -0.1435 0.0382 -0.3577 28 F :fyyy -0.0031 -0.1435 0.0382 -0.3577 29 F :fyzz -0.0000 -0.1366 0.0581 -0.3674 32 F :g500 -0.0000 0.0046 0.0052 -0.0100 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8345 -1.7388 0.6231 3.0160 -0.1456 -0.0000 -0.2471 2 Li :dxy -3.7765 7.9348 -3.4304 -11.1789 2.0462 0.0000 1.5882 3 Li :dxy 1.8405 -1.6602 0.6610 1.4136 -0.2183 -0.0000 -0.1673 4 Li :fxyz -0.0106 -0.1627 -0.5330 0.1983 1.0960 -0.0000 1.4119 5 Li :fxyz 0.0222 0.4712 1.2775 -0.1533 -0.6208 0.0000 -0.8805 6 Li :g500 0.2883 -0.5929 0.2737 1.0325 -0.3171 -0.2887 -0.1105 7 Li :g500 0.2883 -0.5929 0.2737 1.0325 -0.3171 0.2887 -0.1105 8 Li :g500 0.2854 -0.6028 0.2382 1.0730 0.4144 -0.0000 -0.4913 9 F :dxy 0.0002 0.0023 -0.0038 0.0076 0.0182 -0.0000 0.0091 10 F :dxy 0.0030 0.0086 0.0162 0.0158 -0.0306 0.0000 -0.0030 11 F :dxy 0.0147 0.0707 0.1642 0.0424 -0.4515 -0.0000 -0.0998 13 F :fxyz -0.0022 -0.0050 -0.0111 -0.0169 0.0108 0.0000 0.0271 14 F :g500 -0.0002 -0.0008 -0.0045 0.0017 0.0146 0.0003 0.0048 15 F :g500 -0.0002 -0.0008 -0.0045 0.0017 0.0146 -0.0003 0.0048 16 F :g500 -0.0002 0.0002 -0.0049 0.0033 0.0151 0.0000 0.0051 Orbital 8 9 10 1 Li :dxy -1.0508 -1.2688 0.0614 2 Li :dxy 9.8843 -2.4857 3.0775 3 Li :dxy -0.9627 0.2060 -0.2849 4 Li :fxyz -0.3083 -1.4622 0.0576 5 Li :fxyz 0.1515 0.5794 -0.0653 6 Li :g500 -1.0768 0.3617 -0.3412 7 Li :g500 -1.0768 0.3617 -0.3412 8 Li :g500 -1.1299 0.0012 -0.4454 9 F :dxy 0.0123 -0.0066 -0.0536 10 F :dxy 0.0380 0.2023 0.0162 11 F :dxy 0.2423 2.1453 -0.0551 12 F :fxyz -0.0070 0.0024 -0.0826 13 F :fxyz 0.0017 -0.0092 1.1144 14 F :g500 -0.0018 -0.0361 -0.0326 15 F :g500 -0.0018 -0.0361 -0.0326 16 F :g500 0.0022 -0.0327 -0.0475 Total CPU time used in SIRIUS : 2.48 seconds Total wall time used in SIRIUS : 1.03 seconds Date and time (Linux) : Thu Jan 23 07:31:33 2020 Host name : nazare065.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 : -105.8313652740304462 Iter. 1: Coupled cluster CC2 energy : -105.8312724797716982 Iter. 2: Coupled cluster CC2 energy : -105.8344605787208792 Iter. 3: Coupled cluster CC2 energy : -105.8354967397734185 Iter. 4: Coupled cluster CC2 energy : -105.8353977244419468 Iter. 5: Coupled cluster CC2 energy : -105.8353181490893462 Iter. 6: Coupled cluster CC2 energy : -105.8353440909049965 Iter. 7: Coupled cluster CC2 energy : -105.8353540731605591 Iter. 8: Coupled cluster CC2 energy : -105.8353505838266386 Iter. 9: Coupled cluster CC2 energy : -105.8353497842935695 Iter. 10: Coupled cluster CC2 energy : -105.8353495249080112 Iter. 11: Coupled cluster CC2 energy : -105.8353493530907485 Iter. 12: Coupled cluster CC2 energy : -105.8353495516046792 Iter. 13: Coupled cluster CC2 energy : -105.8353495414052787 Iter. 14: Coupled cluster CC2 energy : -105.8353494841009876 Iter. 15: Coupled cluster CC2 energy : -105.8353494861058550 CC2 energy converged to within 0.10D-07 is -105.835349486106 Final 2-norm of the CC vector function: 1.58650155D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4220177660 Total MP2 energy: -105.8313652740 Total CC2 energy: -105.8353494861 +--------------------------------------------+ ! 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 0.1571202102 4.2754584073 2 0.1613339821 4.3901209735 3 0.2036427947 5.5414023272 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.678229275890388 @@ 1 2 -105.674015503987633 @@ 1 3 -105.631706691440016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0053 % Double Excitation Contribution : 7.9947 % ||T1||/||T2|| : 3.3924 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 | | 0.800971 | | 1 1 | 3 4 | 171 | | 0.459775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.117703 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.182074 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.081764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191839 Printed all double excitations greater than 0.056550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1282 % Double Excitation Contribution : 9.8718 % ||T1||/||T2|| : 3.0216 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 | | -0.338095 | | 1 1 | 2 4 | 170 | | 0.760098 | | 1 1 | 4 4 | 172 | | -0.444262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.120707 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.069212 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.151025 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.103568 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.070832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.189872 Printed all double excitations greater than 0.062839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8479 % Double Excitation Contribution : 7.1521 % ||T1||/||T2|| : 3.6030 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 | | -0.446080 | | 1 1 | 2 4 | 170 | | -0.198281 | | 1 1 | 3 4 | 171 | | 0.655737 | | 1 1 | 6 4 | 174 | | 0.384403 | | 1 1 | 7 4 | 175 | | 0.287771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | 0.096435 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.062661 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.070829 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.060519 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.099748 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.085919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053487 -------------------------- 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 0.0745538673 2.0287139276 2 0.1568652322 4.2685201021 3 0.1947801620 5.3002378239 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.760795618798156 @@ 1 2 -105.678484253922591 @@ 1 3 -105.640569324135427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4149 % Double Excitation Contribution (+/-): 0.1306 % / 0.4545 % ||T1||/||T2|| : 13.0350 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 | | 0.478124 | | 1 1 | 2 4 | 170 | | 0.206922 | | 1 1 | 3 4 | 171 | | 0.689683 | | 1 1 | 7 4 | 175 | | 0.426191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.017404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7532 % Double Excitation Contribution (+/-): 0.2604 % / 1.9865 % ||T1||/||T2|| : 6.5960 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 | | -0.439555 | | 1 1 | 2 4 | 170 | | 0.705424 | | 1 1 | 4 4 | 172 | | -0.507123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.057558 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.040512 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.064501 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.041997 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.033452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0039 % Double Excitation Contribution (+/-): 0.2689 % / 2.7271 % ||T1||/||T2|| : 5.6901 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 | | 0.684910 | | 1 1 | 2 4 | 170 | | 0.457345 | | 1 1 | 3 4 | 171 | | -0.383414 | | 1 1 | 6 4 | 174 | | -0.208228 | | 1 1 | 7 4 | 175 | | -0.286653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.104395 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.062532 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.057360 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.036226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034618 ******************************************************************************* -------------------------- 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 0.1592143346 4.3324424300 2 0.2330022807 6.3403145813 3 0.2628107450 7.1514441557 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.676135151526637 @@ 2 2 -105.602347205428615 @@ 2 3 -105.572538741142154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9454 % Double Excitation Contribution : 10.0546 % ||T1||/||T2|| : 2.9909 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 | | 0.804901 | | 2 1 | 2 4 | 95 | | 0.484210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.137446 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.166685 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.104254 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.069837 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.091339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189679 Printed all double excitations greater than 0.063418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5709 % Double Excitation Contribution : 10.4291 % ||T1||/||T2|| : 2.9306 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 | | -0.483494 | | 2 1 | 2 4 | 95 | | 0.754892 | | 2 1 | 4 4 | 97 | | -0.236106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.100678 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.105163 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.066658 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.110298 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.155806 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.102000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.189284 Printed all double excitations greater than 0.064588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6570 % Double Excitation Contribution : 9.3430 % ||T1||/||T2|| : 3.1150 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 | | 0.919722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.136831 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.169542 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.114266 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.065783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061133 ******************************************************************************* -------------------------- 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 0.1580753830 4.3014499798 2 0.2296205479 6.2482929501 3 0.2636222456 7.1735262104 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.677274103148108 @@ 2 2 -105.605728938255112 @@ 2 3 -105.571727240540326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6014 % Double Excitation Contribution (+/-): 0.2504 % / 2.1482 % ||T1||/||T2|| : 6.3789 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 | | 0.815677 | | 2 1 | 2 4 | 95 | | 0.528280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.060981 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.077019 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.052128 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.035481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.030975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2468 % Double Excitation Contribution (+/-): 0.2582 % / 2.4950 % ||T1||/||T2|| : 5.9432 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 | | -0.528413 | | 2 1 | 2 4 | 95 | | 0.757273 | | 2 1 | 4 4 | 97 | | -0.280620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.052480 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.065266 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.040007 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.055163 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.063669 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.043221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5884 % Double Excitation Contribution (+/-): 0.2593 % / 2.1523 % ||T1||/||T2|| : 6.3612 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 | | 0.952422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.064975 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.082116 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.056543 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.032798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031059 ******************************************************************************* -------------------------- 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 0.1592143346 4.3324424300 2 0.2330022807 6.3403145813 3 0.2628107450 7.1514441557 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.676135151526637 @@ 3 2 -105.602347205428515 @@ 3 3 -105.572538741141969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9454 % Double Excitation Contribution : 10.0546 % ||T1||/||T2|| : 2.9909 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 | | 0.804901 | | 3 1 | 2 4 | 95 | | 0.484210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.137446 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.166685 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.104254 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.069837 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.091339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.189679 Printed all double excitations greater than 0.063418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5709 % Double Excitation Contribution : 10.4291 % ||T1||/||T2|| : 2.9306 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 | | -0.483494 | | 3 1 | 2 4 | 95 | | 0.754892 | | 3 1 | 4 4 | 97 | | -0.236106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.100678 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.105163 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.066658 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.110298 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.155806 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.102000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.189284 Printed all double excitations greater than 0.064588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6570 % Double Excitation Contribution : 9.3430 % ||T1||/||T2|| : 3.1150 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 | | 0.919722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.136831 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.169542 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.114266 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.065783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061133 ******************************************************************************* -------------------------- 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 0.1580753830 4.3014499798 2 0.2296205479 6.2482929501 3 0.2636222456 7.1735262104 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.677274103148108 @@ 3 2 -105.605728938255027 @@ 3 3 -105.571727240540142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6014 % Double Excitation Contribution (+/-): 0.2504 % / 2.1482 % ||T1||/||T2|| : 6.3789 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 | | 0.815677 | | 3 1 | 2 4 | 95 | | 0.528280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.060981 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.077019 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.052128 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.035481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.030975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2468 % Double Excitation Contribution (+/-): 0.2582 % / 2.4950 % ||T1||/||T2|| : 5.9432 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 | | -0.528413 | | 3 1 | 2 4 | 95 | | 0.757273 | | 3 1 | 4 4 | 97 | | -0.280620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.052480 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.065266 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.040007 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.055163 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.063669 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.043221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5884 % Double Excitation Contribution (+/-): 0.2593 % / 2.1523 % ||T1||/||T2|| : 6.3612 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 | | 0.952422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.064975 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.082116 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.056543 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.032798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031059 ******************************************************************************* -------------------------- 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 0.2605994667 7.0912722132 2 0.5064663607 13.7816507313 3 0.5396899445 14.6857104345 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.574750019408739 @@ 4 2 -105.328883125372400 @@ 4 3 -105.295659541589956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5950 % Double Excitation Contribution : 9.4050 % ||T1||/||T2|| : 3.1036 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 | | 0.939106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.142322 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.181926 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.115461 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.061360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190363 Printed all double excitations greater than 0.061335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0963 % Double Excitation Contribution : 7.9037 % ||T1||/||T2|| : 3.4135 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 | | -0.941524 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.057552 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.110339 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.147324 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.104732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191934 Printed all double excitations greater than 0.056227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5477 % Double Excitation Contribution : 9.4523 % ||T1||/||T2|| : 3.0951 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 | | -0.948061 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.124435 | | 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.172464 | | 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.120422 | | 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | 0.066281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190313 Printed all double excitations greater than 0.061489 ******************************************************************************* -------------------------- 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 0.2628957985 7.1537585808 2 0.5076360963 13.8134808545 3 0.5435827878 14.7916400890 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.572453687581486 @@ 4 2 -105.327713389835239 @@ 4 3 -105.291766698297735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4978 % Double Excitation Contribution (+/-): 0.2636 % / 2.2386 % ||T1||/||T2|| : 6.2422 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 | | 0.974401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.068279 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.087207 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.059894 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.033149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8992 % Double Excitation Contribution (+/-): 0.2336 % / 1.8672 % ||T1||/||T2|| : 6.8265 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 | | 0.971418 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.031498 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.055309 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.071038 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.048444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6710 % Double Excitation Contribution (+/-): 0.2560 % / 2.0731 % ||T1||/||T2|| : 6.4758 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 | | -0.985043 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.061641 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.082673 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.058374 | | 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.033679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197657 Printed all double excitations greater than 0.030522 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 : -105.8353494861058550 Iter. 1: Coupled cluster CCSD energy : -105.8217747454264526 Iter. 2: Coupled cluster CCSD energy : -105.8269710041143128 Iter. 3: Coupled cluster CCSD energy : -105.8301409431517044 Iter. 4: Coupled cluster CCSD energy : -105.8300915959498525 Iter. 5: Coupled cluster CCSD energy : -105.8301826144965361 Iter. 6: Coupled cluster CCSD energy : -105.8302323569842258 Iter. 7: Coupled cluster CCSD energy : -105.8302775994478111 Iter. 8: Coupled cluster CCSD energy : -105.8302828401722877 Iter. 9: Coupled cluster CCSD energy : -105.8302868629818221 Iter. 10: Coupled cluster CCSD energy : -105.8302856248464678 Iter. 11: Coupled cluster CCSD energy : -105.8302858501005090 Iter. 12: Coupled cluster CCSD energy : -105.8302868721147973 Iter. 13: Coupled cluster CCSD energy : -105.8302871569745776 Iter. 14: Coupled cluster CCSD energy : -105.8302869430718403 Iter. 15: Coupled cluster CCSD energy : -105.8302869748330863 Iter. 16: Coupled cluster CCSD energy : -105.8302870159206179 Iter. 17: Coupled cluster CCSD energy : -105.8302870184817408 CCSD energy converged to within 0.10D-07 is -105.830287018482 Final 2-norm of the CC vector function: 1.33499744D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4220177660 Total RSTAR energy: -105.8353494861 Total CCSD energy: -105.8302870185 +--------------------------------------------+ ! 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 0.1586981386 4.3183960239 2 0.1711297475 4.6566773087 3 0.2131578428 5.8003199572 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.671588879841948 @@ 1 2 -105.659157270993049 @@ 1 3 -105.617129175702402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6124 % Double Excitation Contribution : 11.3876 % ||T1||/||T2|| : 2.7895 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 | | 0.647472 | | 1 1 | 2 4 | 170 | | 0.259006 | | 1 1 | 3 4 | 171 | | 0.564069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.083860 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.198013 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.118089 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.075864 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.105417 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.102230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.188268 Printed all double excitations greater than 0.067491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5169 % Double Excitation Contribution : 10.4831 % ||T1||/||T2|| : 2.9222 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 | | -0.356643 | | 1 1 | 2 4 | 170 | | 0.726180 | | 1 1 | 4 4 | 172 | | -0.475078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.088407 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.066012 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.152518 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.126723 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.076038 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.097603 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.083848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189227 Printed all double excitations greater than 0.064755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5121 % Double Excitation Contribution : 8.4879 % ||T1||/||T2|| : 3.2835 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 | | -0.552992 | | 1 1 | 2 4 | 170 | | -0.267381 | | 1 1 | 3 4 | 171 | | 0.546198 | | 1 1 | 6 4 | 174 | | 0.361898 | | 1 1 | 7 4 | 175 | | 0.286954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | 0.079003 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.059396 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.059826 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.074902 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.063860 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.099587 | | 1 1 1 1 | 6 3 4 4 | 174 171 | 15222 | -0.064359 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.124810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058268 -------------------------- 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 0.0702407624 1.9113483730 2 0.1618437270 4.4039918375 3 0.2048160965 5.5733294942 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.760046256078212 @@ 1 2 -105.668443291478468 @@ 1 3 -105.625470921982071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4526 % Double Excitation Contribution (+/-): 0.0977 % / 0.4496 % ||T1||/||T2|| : 13.4791 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 | | 0.464112 | | 1 1 | 3 4 | 171 | | 0.691859 | | 1 1 | 7 4 | 175 | | 0.441004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.015172 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.018355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5932 % Double Excitation Contribution (+/-): 0.1200 % / 2.2868 % ||T1||/||T2|| : 6.3678 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 | | -0.428585 | | 1 1 | 2 4 | 170 | | 0.669710 | | 1 1 | 4 4 | 172 | | -0.551923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.048569 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.040308 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.032828 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.065167 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.052842 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.031261 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.047998 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.037646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0311 % Double Excitation Contribution (+/-): 0.0994 % / 2.8695 % ||T1||/||T2|| : 5.7169 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 | | 0.688724 | | 1 1 | 2 4 | 170 | | 0.452743 | | 1 1 | 3 4 | 171 | | -0.340022 | | 1 1 | 6 4 | 174 | | -0.247886 | | 1 1 | 7 4 | 175 | | -0.299630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.095093 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.078926 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.038455 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.055632 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.046522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034461 ******************************************************************************* -------------------------- 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 0.1671992986 4.5497243548 2 0.2427664336 6.6060106984 3 0.2706110426 7.3637010506 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.663087719847681 @@ 2 2 -105.587520584865445 @@ 2 3 -105.559675975921692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1400 % Double Excitation Contribution : 10.8600 % ||T1||/||T2|| : 2.8650 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 | | 0.768752 | | 2 1 | 2 4 | 95 | | 0.524781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.104615 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.162651 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.132335 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.075893 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072417 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.113887 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.091058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.188828 Printed all double excitations greater than 0.065909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0380 % Double Excitation Contribution : 10.9620 % ||T1||/||T2|| : 2.8500 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 | | -0.537738 | | 2 1 | 2 4 | 95 | | 0.696670 | | 2 1 | 3 4 | 96 | | 0.215350 | | 2 1 | 4 4 | 97 | | -0.254104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.073034 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.108830 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.089554 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.092196 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.152268 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.124886 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.068207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.188720 Printed all double excitations greater than 0.066218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7658 % Double Excitation Contribution : 10.2342 % ||T1||/||T2|| : 2.9616 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 | | -0.207904 | | 2 1 | 3 4 | 96 | | 0.905275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.119511 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.184405 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.151806 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.089667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.189490 Printed all double excitations greater than 0.063982 ******************************************************************************* -------------------------- 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 0.1623142779 4.4167961794 2 0.2385547529 6.4914050374 3 0.2683879213 7.3032068447 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.667972740556792 @@ 2 2 -105.591732265541722 @@ 2 3 -105.561899097149990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3550 % Double Excitation Contribution (+/-): 0.1061 % / 2.5389 % ||T1||/||T2|| : 6.0669 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 | | 0.767445 | | 2 1 | 2 4 | 95 | | 0.582359 | | 2 1 | 4 4 | 97 | | -0.198947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.049265 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.077231 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.063926 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.037326 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.033961 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.054185 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.045483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2211 % Double Excitation Contribution (+/-): 0.1032 % / 2.6756 % ||T1||/||T2|| : 5.9149 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 | | -0.598393 | | 2 1 | 2 4 | 95 | | 0.680502 | | 2 1 | 3 4 | 96 | | 0.235345 | | 2 1 | 4 4 | 97 | | -0.293701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.041027 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.064504 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.052907 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.043570 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.066139 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.054403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2899 % Double Excitation Contribution (+/-): 0.1120 % / 2.5981 % ||T1||/||T2|| : 5.9916 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 | | -0.229115 | | 2 1 | 3 4 | 96 | | 0.934700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.059607 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.092638 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.076306 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.044955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032925 ******************************************************************************* -------------------------- 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 0.1671992986 4.5497243548 2 0.2427664336 6.6060106984 3 0.2706110426 7.3637010506 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.663087719847681 @@ 3 2 -105.587520584865544 @@ 3 3 -105.559675975921735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1400 % Double Excitation Contribution : 10.8600 % ||T1||/||T2|| : 2.8650 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 | | 0.768752 | | 3 1 | 2 4 | 95 | | 0.524781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.104615 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.162651 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.132335 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.075893 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072417 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.113887 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.091058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.188828 Printed all double excitations greater than 0.065909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0380 % Double Excitation Contribution : 10.9620 % ||T1||/||T2|| : 2.8500 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 | | -0.537738 | | 3 1 | 2 4 | 95 | | 0.696670 | | 3 1 | 3 4 | 96 | | 0.215350 | | 3 1 | 4 4 | 97 | | -0.254104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.073034 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.108830 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.089554 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.092196 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.152268 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.124886 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.068207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.188720 Printed all double excitations greater than 0.066218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7658 % Double Excitation Contribution : 10.2342 % ||T1||/||T2|| : 2.9616 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 | | -0.207904 | | 3 1 | 3 4 | 96 | | 0.905275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.119511 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.184405 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.151806 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.089667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.189490 Printed all double excitations greater than 0.063982 ******************************************************************************* -------------------------- 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 0.1623142779 4.4167961794 2 0.2385547529 6.4914050374 3 0.2683879213 7.3032068447 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.667972740556792 @@ 3 2 -105.591732265541808 @@ 3 3 -105.561899097150047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3550 % Double Excitation Contribution (+/-): 0.1061 % / 2.5389 % ||T1||/||T2|| : 6.0669 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 | | 0.767445 | | 3 1 | 2 4 | 95 | | 0.582359 | | 3 1 | 4 4 | 97 | | -0.198947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.049265 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.077231 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.063926 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.037326 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.033961 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.054185 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.045483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2211 % Double Excitation Contribution (+/-): 0.1032 % / 2.6756 % ||T1||/||T2|| : 5.9149 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 | | -0.598393 | | 3 1 | 2 4 | 95 | | 0.680502 | | 3 1 | 3 4 | 96 | | 0.235345 | | 3 1 | 4 4 | 97 | | -0.293701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.041027 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.064504 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.052907 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.043570 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.066139 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.054403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2899 % Double Excitation Contribution (+/-): 0.1120 % / 2.5981 % ||T1||/||T2|| : 5.9916 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 | | -0.229115 | | 3 1 | 3 4 | 96 | | 0.934700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.059607 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.092638 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.076306 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.044955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032925 ******************************************************************************* -------------------------- 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 0.2680839560 7.2949355260 2 0.5096254533 13.8676140139 3 0.5445877618 14.8189868234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.562203062526123 @@ 4 2 -105.320661565144405 @@ 4 3 -105.285699256644094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5904 % Double Excitation Contribution : 10.4096 % ||T1||/||T2|| : 2.9337 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 | | 0.932075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.123649 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.193635 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.157759 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.090293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189304 Printed all double excitations greater than 0.064528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4826 % Double Excitation Contribution : 9.5174 % ||T1||/||T2|| : 3.0834 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 | | -0.929671 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.112187 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.175011 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.143445 | | 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.080553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190245 Printed all double excitations greater than 0.061701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9070 % Double Excitation Contribution : 11.0930 % ||T1||/||T2|| : 2.8310 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 | | -0.938900 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.123795 | | 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.198819 | | 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.165161 | | 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | 0.094910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.188581 Printed all double excitations greater than 0.066612 ******************************************************************************* -------------------------- 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 0.2677434792 7.2856706817 2 0.5095745948 13.8662300837 3 0.5439575686 14.8018383918 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.562543539300265 @@ 4 2 -105.320712423646668 @@ 4 3 -105.286329449928914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1775 % Double Excitation Contribution (+/-): 0.1089 % / 2.7136 % ||T1||/||T2|| : 5.8677 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 | | 0.970290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.062815 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.098488 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.081299 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.046949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4896 % Double Excitation Contribution (+/-): 0.1114 % / 2.3990 % ||T1||/||T2|| : 6.2317 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 | | 0.965205 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.057079 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.087998 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.071057 | | 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | 0.040975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0095 % Double Excitation Contribution (+/-): 0.1071 % / 2.8834 % ||T1||/||T2|| : 5.6956 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 | | -0.980538 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.063757 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.101899 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.084647 | | 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.048852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034586 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 : -105.8302870184817408 Iter. 1: Coupled cluster CC3 energy : -105.8435184654131689 Iter. 2: Coupled cluster CC3 energy : -105.8428453702316006 Iter. 3: Coupled cluster CC3 energy : -105.8434002941174441 Iter. 4: Coupled cluster CC3 energy : -105.8438517549205216 Iter. 5: Coupled cluster CC3 energy : -105.8438895155307051 Iter. 6: Coupled cluster CC3 energy : -105.8438272882044515 Iter. 7: Coupled cluster CC3 energy : -105.8438426334476929 Iter. 8: Coupled cluster CC3 energy : -105.8438469363719747 Iter. 9: Coupled cluster CC3 energy : -105.8438431917736153 Iter. 10: Coupled cluster CC3 energy : -105.8438438824792485 Iter. 11: Coupled cluster CC3 energy : -105.8438437955623073 Iter. 12: Coupled cluster CC3 energy : -105.8438435579035115 Iter. 13: Coupled cluster CC3 energy : -105.8438435252537175 Iter. 14: Coupled cluster CC3 energy : -105.8438435215874591 CC3 energy converged to within 0.10D-07 is -105.843843521587 Final 2-norm of the CC vector function: 2.16429065D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4220177660 Total RSTAR energy: -105.8302870185 Total CC3 energy: -105.8438435216 +--------------------------------------------+ ! 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= 0.213158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1467735934 3.9939126416 2 0.1646394236 4.4800666113 3 0.2071126302 5.6358213555 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.697069928197124 @@ 1 2 -105.679204098003439 @@ 1 3 -105.636730891371798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3253 % Double Excitation Contribution : 17.6747 % ||T1||/||T2|| : 2.1582 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 | | 0.604170 | | 1 1 | 2 4 | 170 | | 0.249063 | | 1 1 | 3 4 | 171 | | 0.561595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.105290 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.251707 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.147252 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.096203 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.137829 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.135446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.181467 Printed all double excitations greater than 0.084082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4840 % Double Excitation Contribution : 16.5160 % ||T1||/||T2|| : 2.2483 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 | | -0.344954 | | 1 1 | 2 4 | 170 | | 0.695671 | | 1 1 | 4 4 | 172 | | -0.465807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.116830 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.089803 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.199597 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.159658 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.086744 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.130373 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.106938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.182739 Printed all double excitations greater than 0.081280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6531 % Double Excitation Contribution : 13.3469 % ||T1||/||T2|| : 2.5480 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 | | -0.550339 | | 1 1 | 2 4 | 170 | | -0.271385 | | 1 1 | 3 4 | 171 | | 0.518566 | | 1 1 | 6 4 | 174 | | 0.343341 | | 1 1 | 7 4 | 175 | | 0.281522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | 0.108986 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.081832 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.086300 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.097155 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.074588 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.126165 | | 1 1 1 1 | 6 3 4 4 | 174 171 | 15222 | -0.085273 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.158258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.186175 Printed all double excitations greater than 0.073067 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= 0.207113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146797 3.994542 2 0.164652 4.480415 3 0.207125 5.636144 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.636719021506963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3339 % Double Excitation Contribution : 17.6661 % ||T1||/||T2|| : 2.1588 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 | | 0.604207 | | 1 1 | 2 4 | 170 | | 0.249135 | | 1 1 | 3 4 | 171 | | 0.561607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.105236 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.251623 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.147224 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.096192 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.137795 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.135430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.181476 Printed all double excitations greater than 0.084062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4961 % Double Excitation Contribution : 16.5039 % ||T1||/||T2|| : 2.2493 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 | | -0.344985 | | 1 1 | 2 4 | 170 | | 0.695729 | | 1 1 | 4 4 | 172 | | -0.465827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.116761 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.089751 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.199505 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.159614 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.086735 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.130325 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.106909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.182752 Printed all double excitations greater than 0.081250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6624 % Double Excitation Contribution : 13.3376 % ||T1||/||T2|| : 2.5490 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 | | -0.550350 | | 1 1 | 2 4 | 170 | | -0.271397 | | 1 1 | 3 4 | 171 | | 0.518623 | | 1 1 | 6 4 | 174 | | 0.343362 | | 1 1 | 7 4 | 175 | | 0.281523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | 0.108907 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.081780 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.086232 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.097111 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.074572 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.126130 | | 1 1 1 1 | 6 3 4 4 | 174 171 | 15222 | -0.085249 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.158234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.186185 Printed all double excitations greater than 0.073041 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= 0.164652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146941 3.998475 2 0.164723 4.482331 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.679120896146912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4212 % Double Excitation Contribution : 17.5788 % ||T1||/||T2|| : 2.1653 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 | | 0.604616 | | 1 1 | 2 4 | 170 | | 0.249606 | | 1 1 | 3 4 | 171 | | 0.561733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.104861 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.250830 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.146832 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.096001 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.137435 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.135156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.181572 Printed all double excitations greater than 0.083854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6026 % Double Excitation Contribution : 16.3974 % ||T1||/||T2|| : 2.2580 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 | | -0.345346 | | 1 1 | 2 4 | 170 | | 0.696177 | | 1 1 | 4 4 | 172 | | -0.466025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.116227 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.089331 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.198696 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.159112 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.086630 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.129807 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.106600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.182869 Printed all double excitations greater than 0.080987 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147002 4.000115 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.696841980722724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4537 % Double Excitation Contribution : 17.5463 % ||T1||/||T2|| : 2.1678 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 | | 0.604803 | | 1 1 | 2 4 | 170 | | 0.249701 | | 1 1 | 3 4 | 171 | | 0.561777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.104731 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.250542 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.146719 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.095911 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.137290 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.135043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.181608 Printed all double excitations greater than 0.083777 -------------------------- 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= 0.204816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0736653725 2.0045367531 2 0.1582650631 4.3066114388 3 0.1995406083 5.4297761581 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.770178149124220 @@ 1 2 -105.685578458494945 @@ 1 3 -105.644302913281408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.1153 % / 0.5595 % ||T1||/||T2|| : 12.1323 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 | | 0.464360 | | 1 1 | 3 4 | 171 | | 0.690684 | | 1 1 | 7 4 | 175 | | 0.439909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017932 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9422 % Double Excitation Contribution (+/-): 0.1528 % / 3.9049 % ||T1||/||T2|| : 4.8625 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 | | -0.427917 | | 1 1 | 2 4 | 170 | | 0.669964 | | 1 1 | 4 4 | 172 | | -0.539717 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.068082 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.054638 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.042628 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.042669 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.090100 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.070664 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.065529 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.049526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0677 % Double Excitation Contribution (+/-): 0.1297 % / 4.8026 % ||T1||/||T2|| : 4.3903 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 | | 0.685070 | | 1 1 | 2 4 | 170 | | 0.436921 | | 1 1 | 3 4 | 171 | | -0.342168 | | 1 1 | 6 4 | 174 | | -0.246220 | | 1 1 | 7 4 | 175 | | -0.298291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.129422 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.104993 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.046378 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.073200 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.059697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044417 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= 0.199541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073662 2.004443 2 0.158249 4.306178 3 0.199522 5.429269 Converged root to diff. 0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.644321541360171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.1153 % / 0.5596 % ||T1||/||T2|| : 12.1320 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 | | 0.464366 | | 1 1 | 3 4 | 171 | | 0.690676 | | 1 1 | 7 4 | 175 | | 0.439901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017932 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9422 % Double Excitation Contribution (+/-): 0.1528 % / 3.9049 % ||T1||/||T2|| : 4.8625 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 | | -0.427928 | | 1 1 | 2 4 | 170 | | 0.669959 | | 1 1 | 4 4 | 172 | | -0.539714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.068082 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.054638 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.042628 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.042669 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.090100 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.070663 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.065529 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.049526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0678 % Double Excitation Contribution (+/-): 0.1297 % / 4.8025 % ||T1||/||T2|| : 4.3903 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 | | 0.685049 | | 1 1 | 2 4 | 170 | | 0.436917 | | 1 1 | 3 4 | 171 | | -0.342195 | | 1 1 | 6 4 | 174 | | -0.246224 | | 1 1 | 7 4 | 175 | | -0.298308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.129421 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.104992 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.046377 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.073200 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.059697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044417 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= 0.158249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073669 2.004636 2 0.158305 4.307692 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.685538738015808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3271 % Double Excitation Contribution (+/-): 0.1149 % / 0.5580 % ||T1||/||T2|| : 12.1492 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 | | 0.464428 | | 1 1 | 3 4 | 171 | | 0.690687 | | 1 1 | 7 4 | 175 | | 0.439816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017896 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9755 % Double Excitation Contribution (+/-): 0.1519 % / 3.8727 % ||T1||/||T2|| : 4.8834 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 | | -0.427970 | | 1 1 | 2 4 | 170 | | 0.670095 | | 1 1 | 4 4 | 172 | | -0.539813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.067713 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.054372 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.042402 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.042504 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.089656 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.070382 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.065207 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.049335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040122 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.073669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073676 2.004818 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.770167808534865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3308 % Double Excitation Contribution (+/-): 0.1142 % / 0.5549 % ||T1||/||T2|| : 12.1835 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 | | 0.464472 | | 1 1 | 3 4 | 171 | | 0.690727 | | 1 1 | 7 4 | 175 | | 0.439719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017824 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016361 ******************************************************************************* -------------------------- 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= 0.270611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1610169307 4.3814935663 2 0.2368342360 6.4445873903 3 0.2648661420 7.2073743536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.682826590859420 @@ 2 2 -105.607009285569802 @@ 2 3 -105.578977379608475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8960 % Double Excitation Contribution : 17.1040 % ||T1||/||T2|| : 2.2015 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 | | 0.737087 | | 2 1 | 2 4 | 95 | | 0.510988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.138310 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.212290 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167702 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087093 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095843 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.148091 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.115233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.182094 Printed all double excitations greater than 0.082714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7637 % Double Excitation Contribution : 17.2363 % ||T1||/||T2|| : 2.1913 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 | | -0.523257 | | 2 1 | 2 4 | 95 | | 0.664411 | | 2 1 | 3 4 | 96 | | 0.216599 | | 2 1 | 4 4 | 97 | | -0.246395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098588 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146766 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116984 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.121015 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194734 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.181949 Printed all double excitations greater than 0.083033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9794 % Double Excitation Contribution : 16.0206 % ||T1||/||T2|| : 2.2895 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 | | -0.218132 | | 2 1 | 3 4 | 96 | | 0.870962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.157733 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.239565 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.190591 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.102330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.183281 Printed all double excitations greater than 0.080051 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= 0.264866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161028 4.381801 2 0.236845 6.444883 3 0.264877 7.207676 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.578966291660905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9082 % Double Excitation Contribution : 17.0918 % ||T1||/||T2|| : 2.2024 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 | | 0.737152 | | 2 1 | 2 4 | 95 | | 0.511012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.138235 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.212194 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167658 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087085 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095792 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.148038 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.115206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.182108 Printed all double excitations greater than 0.082685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7757 % Double Excitation Contribution : 17.2243 % ||T1||/||T2|| : 2.1922 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 | | -0.523293 | | 2 1 | 2 4 | 95 | | 0.664463 | | 2 1 | 3 4 | 96 | | 0.216616 | | 2 1 | 4 4 | 97 | | -0.246408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098519 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146695 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116944 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.120957 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194663 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.181962 Printed all double excitations greater than 0.083004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9903 % Double Excitation Contribution : 16.0097 % ||T1||/||T2|| : 2.2905 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 | | -0.218142 | | 2 1 | 3 4 | 96 | | 0.871020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.157653 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.239469 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.190543 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.102324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.183292 Printed all double excitations greater than 0.080024 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= 0.236845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161072 4.382999 2 0.236884 6.445955 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.606959030987127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9821 % Double Excitation Contribution : 17.0179 % ||T1||/||T2|| : 2.2082 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 | | 0.737533 | | 2 1 | 2 4 | 95 | | 0.511173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.137830 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.211636 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167295 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087014 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095528 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.147684 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.114984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.182189 Printed all double excitations greater than 0.082506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8493 % Double Excitation Contribution : 17.1507 % ||T1||/||T2|| : 2.1979 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 | | -0.523498 | | 2 1 | 2 4 | 95 | | 0.664788 | | 2 1 | 3 4 | 96 | | 0.216706 | | 2 1 | 4 4 | 97 | | -0.246498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098203 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146229 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116632 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.120633 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194223 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.182043 Printed all double excitations greater than 0.082827 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161194 4.386324 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161194 4.386318 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.682649284584770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1658 % Double Excitation Contribution : 16.8342 % ||T1||/||T2|| : 2.2227 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 | | 0.738481 | | 2 1 | 2 4 | 95 | | 0.511582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.136825 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.210249 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.166409 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.086832 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.094876 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.146807 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.114428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.182391 Printed all double excitations greater than 0.082059 ******************************************************************************* -------------------------- 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= 0.268388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1579922777 4.2991885712 2 0.2338807373 6.3642186025 3 0.2635447148 7.1714164911 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.685851243869266 @@ 2 2 -105.609962784266742 @@ 2 3 -105.580298806782253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4885 % Double Excitation Contribution (+/-): 0.1349 % / 4.3766 % ||T1||/||T2|| : 4.6006 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 | | 0.765427 | | 2 1 | 2 4 | 95 | | 0.571571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.069270 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106584 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084928 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044768 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047874 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074387 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3448 % Double Excitation Contribution (+/-): 0.1337 % / 4.5215 % ||T1||/||T2|| : 4.5257 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 | | -0.583618 | | 2 1 | 2 4 | 95 | | 0.683434 | | 2 1 | 3 4 | 96 | | 0.229651 | | 2 1 | 4 4 | 97 | | -0.289979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055798 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.086043 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068513 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060283 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.091137 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4948 % Double Excitation Contribution (+/-): 0.1435 % / 4.3617 % ||T1||/||T2|| : 4.6040 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 | | -0.229792 | | 2 1 | 3 4 | 96 | | 0.926368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.082238 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.125491 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.099660 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.053272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042451 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= 0.263545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157977 4.298766 2 0.233884 6.364298 3 0.263530 7.171005 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.580313931805506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4886 % Double Excitation Contribution (+/-): 0.1349 % / 4.3765 % ||T1||/||T2|| : 4.6006 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 | | 0.765430 | | 2 1 | 2 4 | 95 | | 0.571565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.069266 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106579 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084925 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044768 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047876 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074391 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3481 % Double Excitation Contribution (+/-): 0.1335 % / 4.5184 % ||T1||/||T2|| : 4.5273 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 | | -0.583667 | | 2 1 | 2 4 | 95 | | 0.683432 | | 2 1 | 3 4 | 96 | | 0.229652 | | 2 1 | 4 4 | 97 | | -0.289945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055769 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.086005 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068492 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060264 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.091101 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4948 % Double Excitation Contribution (+/-): 0.1435 % / 4.3617 % ||T1||/||T2|| : 4.6040 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 | | -0.229791 | | 2 1 | 3 4 | 96 | | 0.926371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.082238 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.125491 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.099660 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.053272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042451 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= 0.233884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158020 4.299932 2 0.233910 6.365009 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.609933724753574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5152 % Double Excitation Contribution (+/-): 0.1341 % / 4.3507 % ||T1||/||T2|| : 4.6149 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 | | 0.765501 | | 2 1 | 2 4 | 95 | | 0.571685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.068978 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106195 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084696 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044716 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047679 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074140 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3716 % Double Excitation Contribution (+/-): 0.1328 % / 4.4956 % ||T1||/||T2|| : 4.5394 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 | | -0.583806 | | 2 1 | 2 4 | 95 | | 0.683480 | | 2 1 | 3 4 | 96 | | 0.229701 | | 2 1 | 4 4 | 97 | | -0.289922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055571 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.085739 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068322 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060075 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.090837 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043027 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158105 4.302267 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.685738129148916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5775 % Double Excitation Contribution (+/-): 0.1328 % / 4.2897 % ||T1||/||T2|| : 4.6488 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 | | 0.765764 | | 2 1 | 2 4 | 95 | | 0.571840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.068345 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.105312 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084108 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044555 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047248 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.073547 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042060 ******************************************************************************* -------------------------- 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= 0.270611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1610169307 4.3814935663 2 0.2368342360 6.4445873903 3 0.2648661420 7.2073743536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.682826590859435 @@ 3 2 -105.607009285569816 @@ 3 3 -105.578977379608503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8960 % Double Excitation Contribution : 17.1040 % ||T1||/||T2|| : 2.2015 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 | | 0.737087 | | 3 1 | 2 4 | 95 | | 0.510988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.138310 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.212290 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167702 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087093 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095843 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.148091 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.115233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.182094 Printed all double excitations greater than 0.082714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7637 % Double Excitation Contribution : 17.2363 % ||T1||/||T2|| : 2.1913 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 | | -0.523257 | | 3 1 | 2 4 | 95 | | 0.664411 | | 3 1 | 3 4 | 96 | | 0.216599 | | 3 1 | 4 4 | 97 | | -0.246395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098588 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146766 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116984 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.121015 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194734 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.181949 Printed all double excitations greater than 0.083033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9794 % Double Excitation Contribution : 16.0206 % ||T1||/||T2|| : 2.2895 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 | | -0.218132 | | 3 1 | 3 4 | 96 | | 0.870962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.157733 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.239565 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.190591 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.102330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.183281 Printed all double excitations greater than 0.080051 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= 0.264866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161028 4.381801 2 0.236845 6.444883 3 0.264877 7.207676 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.578966291660919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9082 % Double Excitation Contribution : 17.0918 % ||T1||/||T2|| : 2.2024 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 | | 0.737152 | | 3 1 | 2 4 | 95 | | 0.511012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.138235 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.212194 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167658 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087085 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095792 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.148038 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.115206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.182108 Printed all double excitations greater than 0.082685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7757 % Double Excitation Contribution : 17.2243 % ||T1||/||T2|| : 2.1922 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 | | -0.523293 | | 3 1 | 2 4 | 95 | | 0.664463 | | 3 1 | 3 4 | 96 | | 0.216616 | | 3 1 | 4 4 | 97 | | -0.246408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098519 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146695 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116944 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.120957 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194663 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.181962 Printed all double excitations greater than 0.083004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9903 % Double Excitation Contribution : 16.0097 % ||T1||/||T2|| : 2.2905 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 | | -0.218142 | | 3 1 | 3 4 | 96 | | 0.871020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.157653 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.239469 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.190543 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.102324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.183292 Printed all double excitations greater than 0.080024 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= 0.236845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161072 4.382999 2 0.236884 6.445955 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.606959030987142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9821 % Double Excitation Contribution : 17.0179 % ||T1||/||T2|| : 2.2082 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 | | 0.737533 | | 3 1 | 2 4 | 95 | | 0.511173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.137830 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.211636 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.167295 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.087014 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.095528 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.147684 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.114984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.182189 Printed all double excitations greater than 0.082506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8493 % Double Excitation Contribution : 17.1507 % ||T1||/||T2|| : 2.1979 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 | | -0.523498 | | 3 1 | 2 4 | 95 | | 0.664788 | | 3 1 | 3 4 | 96 | | 0.216706 | | 3 1 | 4 4 | 97 | | -0.246498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.098203 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.146229 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.116632 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.120633 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.194223 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.154294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.182043 Printed all double excitations greater than 0.082827 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161194 4.386324 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161194 4.386318 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.682649284584770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1658 % Double Excitation Contribution : 16.8342 % ||T1||/||T2|| : 2.2227 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 | | 0.738481 | | 3 1 | 2 4 | 95 | | 0.511582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.136825 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.210249 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.166409 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.086832 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.094876 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.146807 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.114428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.182391 Printed all double excitations greater than 0.082059 ******************************************************************************* -------------------------- 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= 0.268388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1579922777 4.2991885712 2 0.2338807373 6.3642186025 3 0.2635447148 7.1714164911 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.685851243869266 @@ 3 2 -105.609962784266756 @@ 3 3 -105.580298806782267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4885 % Double Excitation Contribution (+/-): 0.1349 % / 4.3766 % ||T1||/||T2|| : 4.6006 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 | | 0.765427 | | 3 1 | 2 4 | 95 | | 0.571571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.069270 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106584 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084928 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044768 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047874 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074387 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3448 % Double Excitation Contribution (+/-): 0.1337 % / 4.5215 % ||T1||/||T2|| : 4.5257 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 | | -0.583618 | | 3 1 | 2 4 | 95 | | 0.683434 | | 3 1 | 3 4 | 96 | | 0.229651 | | 3 1 | 4 4 | 97 | | -0.289979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055798 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.086043 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068513 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060283 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.091137 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4948 % Double Excitation Contribution (+/-): 0.1435 % / 4.3617 % ||T1||/||T2|| : 4.6040 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 | | -0.229792 | | 3 1 | 3 4 | 96 | | 0.926368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.082238 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.125491 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.099660 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.053272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042451 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= 0.263545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157977 4.298766 2 0.233884 6.364298 3 0.263530 7.171005 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.580313931805534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4886 % Double Excitation Contribution (+/-): 0.1349 % / 4.3765 % ||T1||/||T2|| : 4.6006 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 | | 0.765430 | | 3 1 | 2 4 | 95 | | 0.571565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.069266 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106579 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084925 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044768 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047876 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074391 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3481 % Double Excitation Contribution (+/-): 0.1335 % / 4.5184 % ||T1||/||T2|| : 4.5273 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 | | -0.583667 | | 3 1 | 2 4 | 95 | | 0.683432 | | 3 1 | 3 4 | 96 | | 0.229652 | | 3 1 | 4 4 | 97 | | -0.289945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055769 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.086005 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068492 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060264 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.091101 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4948 % Double Excitation Contribution (+/-): 0.1435 % / 4.3617 % ||T1||/||T2|| : 4.6040 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 | | -0.229791 | | 3 1 | 3 4 | 96 | | 0.926371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.082238 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.125491 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.099660 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.053272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042451 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= 0.233884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158020 4.299932 2 0.233910 6.365009 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.609933724753574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5152 % Double Excitation Contribution (+/-): 0.1341 % / 4.3507 % ||T1||/||T2|| : 4.6149 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 | | 0.765501 | | 3 1 | 2 4 | 95 | | 0.571685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.068978 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.106195 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084696 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044716 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047679 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.074140 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3716 % Double Excitation Contribution (+/-): 0.1328 % / 4.4956 % ||T1||/||T2|| : 4.5394 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 | | -0.583806 | | 3 1 | 2 4 | 95 | | 0.683480 | | 3 1 | 3 4 | 96 | | 0.229701 | | 3 1 | 4 4 | 97 | | -0.289922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.055571 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.085739 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.068322 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060075 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.090837 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.072238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043027 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158105 4.302267 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.685738129148930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5775 % Double Excitation Contribution (+/-): 0.1328 % / 4.2897 % ||T1||/||T2|| : 4.6488 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 | | 0.765764 | | 3 1 | 2 4 | 95 | | 0.571840 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.068345 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.105312 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.084108 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.044555 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.047248 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.073547 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.059063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042060 ******************************************************************************* -------------------------- 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= 0.544588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2621539546 7.1335719804 2 0.5036902416 13.7061086880 3 0.5381040635 14.6425564169 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.581689567001874 @@ 4 2 -105.340153279951608 @@ 4 3 -105.305739458083963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9003 % Double Excitation Contribution : 17.0997 % ||T1||/||T2|| : 2.2018 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 | | 0.896315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.168938 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.258955 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.203919 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.105126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.182099 Printed all double excitations greater than 0.082704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3427 % Double Excitation Contribution : 15.6573 % ||T1||/||T2|| : 2.3209 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 | | -0.899849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.088943 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.147234 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.222225 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.174936 | | 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.091417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.183677 Printed all double excitations greater than 0.079139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4932 % Double Excitation Contribution : 17.5068 % ||T1||/||T2|| : 2.1707 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 | | -0.902842 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.162846 | | 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.255838 | | 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.205145 | | 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | 0.107156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.181652 Printed all double excitations greater than 0.083682 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= 0.538104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262167 7.133932 2 0.503702 13.706436 3 0.538119 14.642956 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.305724763979114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9180 % Double Excitation Contribution : 17.0820 % ||T1||/||T2|| : 2.2032 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 | | 0.896413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.168808 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.258797 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.203836 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.105112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.182119 Printed all double excitations greater than 0.082661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3612 % Double Excitation Contribution : 15.6388 % ||T1||/||T2|| : 2.3226 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 | | -0.899939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.088806 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.147136 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.222110 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.174875 | | 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.091408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.183697 Printed all double excitations greater than 0.079092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5061 % Double Excitation Contribution : 17.4939 % ||T1||/||T2|| : 2.1717 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 | | -0.902916 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.162769 | | 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.255739 | | 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.205091 | | 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | 0.107147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.181666 Printed all double excitations greater than 0.083652 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= 0.503702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262221 7.135391 2 0.503773 13.708366 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.340070321153888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0311 % Double Excitation Contribution : 16.9689 % ||T1||/||T2|| : 2.2120 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 | | 0.897028 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.168049 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.257790 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.203204 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.104983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.182243 Printed all double excitations greater than 0.082387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4788 % Double Excitation Contribution : 15.5212 % ||T1||/||T2|| : 2.3330 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 | | -0.900472 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.087336 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.146885 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.221906 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | 0.174800 | | 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.091409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.183825 Printed all double excitations greater than 0.078794 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262582 7.145209 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262581 7.145194 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.581262456102365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6877 % Double Excitation Contribution : 16.3123 % ||T1||/||T2|| : 2.2650 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 | | 0.900604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.163632 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.251903 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.199486 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.104178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.182962 Printed all double excitations greater than 0.080777 ******************************************************************************* -------------------------- 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= 0.543958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2624410592 7.1413844931 2 0.5047132019 13.7339448523 3 0.5381827053 14.6446963697 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.581402462432976 @@ 4 2 -105.339130319704708 @@ 4 3 -105.305660816265416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0270 % Double Excitation Contribution (+/-): 0.1481 % / 4.8249 % ||T1||/||T2|| : 4.3713 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 | | 0.959686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.089779 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.137662 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.108831 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.056292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7354 % Double Excitation Contribution (+/-): 0.1421 % / 4.1225 % ||T1||/||T2|| : 4.7380 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 | | 0.958974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.043784 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.079012 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.118795 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.092477 | | 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | 0.048459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8305 % Double Excitation Contribution (+/-): 0.1414 % / 5.0281 % ||T1||/||T2|| : 4.2830 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 | | -0.967665 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.087473 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.137172 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.109628 | | 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.057081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194762 Printed all double excitations greater than 0.045473 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= 0.538183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262448 7.141578 2 0.504699 13.733568 3 0.538165 14.644213 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.305678569153741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0321 % Double Excitation Contribution (+/-): 0.1479 % / 4.8200 % ||T1||/||T2|| : 4.3737 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 | | 0.959711 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.089713 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.137580 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.108790 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.056285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.044578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7358 % Double Excitation Contribution (+/-): 0.1420 % / 4.1221 % ||T1||/||T2|| : 4.7383 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 | | 0.958969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.043756 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.079014 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.118797 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.092478 | | 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | 0.048460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8306 % Double Excitation Contribution (+/-): 0.1414 % / 5.0280 % ||T1||/||T2|| : 4.2831 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 | | -0.967666 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.087472 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.137171 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.109628 | | 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.057081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194762 Printed all double excitations greater than 0.045473 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= 0.504699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262496 7.142872 2 0.504769 13.735454 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.339074864712046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0712 % Double Excitation Contribution (+/-): 0.1469 % / 4.7819 % ||T1||/||T2|| : 4.3919 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 | | 0.959907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.089246 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.136947 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.108392 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.056189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.044402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7663 % Double Excitation Contribution (+/-): 0.1413 % / 4.0924 % ||T1||/||T2|| : 4.7561 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 | | 0.959069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.043320 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.078703 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.118391 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.092224 | | 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | 0.048401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041152 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262819 7.151672 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262820 7.151702 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.581023305159761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3010 % Double Excitation Contribution (+/-): 0.1405 % / 4.5585 % ||T1||/||T2|| : 4.5035 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 | | 0.961062 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.086492 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.133204 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.106022 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.055591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043354 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.4220177660 Total MP2 energy: -105.8313652740 Total CC2 energy: -105.8353494861 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1571202 | 4.27546 | 34483.900 | 92.01 | | ^1A1 | 2 | 0.1613340 | 4.39012 | 35408.716 | 90.13 | | ^1A1 | 3 | 0.2036428 | 5.54140 | 44694.427 | 92.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0745539 | 2.02871 | 16362.682 | 99.41 | | ^3A1 | 2 | 0.1568652 | 4.26852 | 34427.939 | 97.75 | | ^3A1 | 3 | 0.1947802 | 5.30024 | 42749.304 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1592143 | 4.33244 | 34943.507 | 89.95 | | ^1B1 | 2 | 0.2330023 | 6.34031 | 51138.089 | 89.57 | | ^1B1 | 3 | 0.2628107 | 7.15144 | 57680.291 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1580754 | 4.30145 | 34693.536 | 97.60 | | ^3B1 | 2 | 0.2296205 | 6.24829 | 50395.885 | 97.25 | | ^3B1 | 3 | 0.2636222 | 7.17353 | 57858.395 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1592143 | 4.33244 | 34943.507 | 89.95 | | ^1B2 | 2 | 0.2330023 | 6.34031 | 51138.089 | 89.57 | | ^1B2 | 3 | 0.2628107 | 7.15144 | 57680.291 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1580754 | 4.30145 | 34693.536 | 97.60 | | ^3B2 | 2 | 0.2296205 | 6.24829 | 50395.885 | 97.25 | | ^3B2 | 3 | 0.2636222 | 7.17353 | 57858.395 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2605995 | 7.09127 | 57194.971 | 90.59 | | ^1A2 | 2 | 0.5064664 | 13.78165 | 111156.517 | 92.10 | | ^1A2 | 3 | 0.5396899 | 14.68571 | 118448.251 | 90.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2628958 | 7.15376 | 57698.958 | 97.50 | | ^3A2 | 2 | 0.5076361 | 13.81348 | 111413.244 | 97.90 | | ^3A2 | 3 | 0.5435828 | 14.79164 | 119302.631 | 97.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.6782292759 2 ^1A1 -105.6740155040 3 ^1A1 -105.6317066914 1 ^3A1 -105.7607956188 2 ^3A1 -105.6784842539 3 ^3A1 -105.6405693241 1 ^1B1 -105.6761351515 2 ^1B1 -105.6023472054 3 ^1B1 -105.5725387411 1 ^3B1 -105.6772741031 2 ^3B1 -105.6057289383 3 ^3B1 -105.5717272405 1 ^1B2 -105.6761351515 2 ^1B2 -105.6023472054 3 ^1B2 -105.5725387411 1 ^3B2 -105.6772741031 2 ^3B2 -105.6057289383 3 ^3B2 -105.5717272405 1 ^1A2 -105.5747500194 2 ^1A2 -105.3288831254 3 ^1A2 -105.2956595416 1 ^3A2 -105.5724536876 2 ^3A2 -105.3277133898 3 ^3A2 -105.2917666983 Total SCF energy: -105.4220177660 Total RSTAR energy: -105.8353494861 Total CCSD energy: -105.8302870185 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1586981 | 4.31840 | 34830.215 | 88.61 | | ^1A1 | 2 | 0.1711297 | 4.65668 | 37558.638 | 89.52 | | ^1A1 | 3 | 0.2131578 | 5.80032 | 46782.739 | 91.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0702408 | 1.91135 | 15416.065 | 99.45 | | ^3A1 | 2 | 0.1618437 | 4.40399 | 35520.592 | 97.59 | | ^3A1 | 3 | 0.2048161 | 5.57333 | 44951.937 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1671993 | 4.54972 | 36696.004 | 89.14 | | ^1B1 | 2 | 0.2427664 | 6.60601 | 53281.073 | 89.04 | | ^1B1 | 3 | 0.2706110 | 7.36370 | 59392.258 | 89.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1623143 | 4.41680 | 35623.866 | 97.36 | | ^3B1 | 2 | 0.2385548 | 6.49141 | 52356.716 | 97.22 | | ^3B1 | 3 | 0.2683879 | 7.30321 | 58904.340 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1671993 | 4.54972 | 36696.004 | 89.14 | | ^1B2 | 2 | 0.2427664 | 6.60601 | 53281.073 | 89.04 | | ^1B2 | 3 | 0.2706110 | 7.36370 | 59392.258 | 89.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1623143 | 4.41680 | 35623.866 | 97.36 | | ^3B2 | 2 | 0.2385548 | 6.49141 | 52356.716 | 97.22 | | ^3B2 | 3 | 0.2683879 | 7.30321 | 58904.340 | 97.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2680840 | 7.29494 | 58837.627 | 89.59 | | ^1A2 | 2 | 0.5096255 | 13.86761 | 111849.857 | 90.48 | | ^1A2 | 3 | 0.5445878 | 14.81899 | 119523.197 | 88.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2677435 | 7.28567 | 58762.901 | 97.18 | | ^3A2 | 2 | 0.5095746 | 13.86623 | 111838.695 | 97.49 | | ^3A2 | 3 | 0.5439576 | 14.80184 | 119384.886 | 97.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.6715888798 2 ^1A1 -105.6591572710 3 ^1A1 -105.6171291757 1 ^3A1 -105.7600462561 2 ^3A1 -105.6684432915 3 ^3A1 -105.6254709220 1 ^1B1 -105.6630877198 2 ^1B1 -105.5875205849 3 ^1B1 -105.5596759759 1 ^3B1 -105.6679727406 2 ^3B1 -105.5917322655 3 ^3B1 -105.5618990971 1 ^1B2 -105.6630877198 2 ^1B2 -105.5875205849 3 ^1B2 -105.5596759759 1 ^3B2 -105.6679727406 2 ^3B2 -105.5917322655 3 ^3B2 -105.5618990972 1 ^1A2 -105.5622030625 2 ^1A2 -105.3206615651 3 ^1A2 -105.2856992566 1 ^3A2 -105.5625435393 2 ^3A2 -105.3207124236 3 ^3A2 -105.2863294499 Total SCF energy: -105.4220177660 Total RSTAR energy: -105.8302870185 Total CC3 energy: -105.8438435216 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1470015 | 4.00012 | 32263.109 | 82.45 | | ^1A1 | 2 | 0.1647226 | 4.48233 | 36152.437 | 83.60 | | ^1A1 | 3 | 0.2071245 | 5.63614 | 45458.573 | 86.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0736757 | 2.00482 | 16169.950 | 99.33 | | ^3A1 | 2 | 0.1583048 | 4.30769 | 34743.884 | 95.98 | | ^3A1 | 3 | 0.1995220 | 5.42927 | 43790.013 | 95.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611942 | 4.38632 | 35378.045 | 83.17 | | ^1B1 | 2 | 0.2368845 | 6.44595 | 51990.136 | 82.85 | | ^1B1 | 3 | 0.2648772 | 7.20768 | 58133.832 | 83.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1581054 | 4.30227 | 34700.122 | 95.58 | | ^3B1 | 2 | 0.2339098 | 6.36501 | 51337.266 | 95.37 | | ^3B1 | 3 | 0.2635296 | 7.17100 | 57838.059 | 95.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611942 | 4.38632 | 35378.045 | 83.17 | | ^1B2 | 2 | 0.2368845 | 6.44595 | 51990.136 | 82.85 | | ^1B2 | 3 | 0.2648772 | 7.20768 | 58133.832 | 83.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1581054 | 4.30227 | 34700.122 | 95.58 | | ^3B2 | 2 | 0.2339098 | 6.36501 | 51337.266 | 95.37 | | ^3B2 | 3 | 0.2635296 | 7.17100 | 57838.059 | 95.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2625811 | 7.14519 | 57629.882 | 83.69 | | ^1A2 | 2 | 0.5037732 | 13.70837 | 110565.436 | 84.48 | | ^1A2 | 3 | 0.5381188 | 14.64296 | 118103.415 | 82.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2628202 | 7.15170 | 57682.370 | 95.30 | | ^3A2 | 2 | 0.5047687 | 13.73545 | 110783.914 | 95.77 | | ^3A2 | 3 | 0.5381650 | 14.64421 | 118113.553 | 94.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.6968419807 2 ^1A1 -105.6791208961 3 ^1A1 -105.6367190215 1 ^3A1 -105.7701678085 2 ^3A1 -105.6855387380 3 ^3A1 -105.6443215414 1 ^1B1 -105.6826492846 2 ^1B1 -105.6069590310 3 ^1B1 -105.5789662917 1 ^3B1 -105.6857381291 2 ^3B1 -105.6099337248 3 ^3B1 -105.5803139318 1 ^1B2 -105.6826492846 2 ^1B2 -105.6069590310 3 ^1B2 -105.5789662917 1 ^3B2 -105.6857381291 2 ^3B2 -105.6099337248 3 ^3B2 -105.5803139318 1 ^1A2 -105.5812624561 2 ^1A2 -105.3400703212 3 ^1A2 -105.3057247640 1 ^3A2 -105.5810233052 2 ^3A2 -105.3390748647 3 ^3A2 -105.3056785692 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 45453.363 11515.705 Date and time (Linux) : Thu Jan 23 10:43:28 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 37 minutes 41 seconds Total wall time used in DALTON: 3 hours 11 minutes 58 seconds Date and time (Linux) : Thu Jan 23 10:43:28 2020 Host name : nazare065.cluster