************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:02:36 2020 Host name : nazare087.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.26969689 Isotope 1 3 : 0.00000000 0.00000000 -0.73030311 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7303031074 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.434813 0.000000 1.000000 0.000000 IC 1.434813 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 352226.39 MHz ( 11.749008 cm-1) @ Nuclear repulsion energy : 27.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.23636271 0.60077405 2.00396652 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.52 seconds Total CPU time used in HERMIT: 4.84 seconds Total wall time used in HERMIT: 1.23 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.412946 -3.312766 -1.172966 -0.311519 -0.173064 -0.105938 Huckel EWMO eigenvalues for symmetry : 2 -0.749063 -0.110937 Huckel EWMO eigenvalues for symmetry : 3 -0.749063 -0.110937 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:02:37 2020 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.24 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -101.580985671 8.77D+00 -1.02D+02 4 1 1 0 Virial theorem: -V/T = 1.867933 @ MULPOP Li 0.99; F -0.99; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -103.657283444 2.32D+00 -2.08D+00 4 1 1 0 Virial theorem: -V/T = 1.964468 @ MULPOP Li -1.30; F 1.30; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.015201469 7.60D-01 -3.58D-01 4 1 1 0 Virial theorem: -V/T = 1.941962 @ MULPOP Li -1.96; F 1.96; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.103047482 3.53D-01 -8.78D-02 4 1 1 0 Virial theorem: -V/T = 1.948970 @ MULPOP Li -2.01; F 2.01; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -104.136304336 1.62D-01 -3.33D-02 4 1 1 0 Virial theorem: -V/T = 1.946272 @ MULPOP Li -1.97; F 1.97; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -104.144418145 4.39D-02 -8.11D-03 4 1 1 0 Virial theorem: -V/T = 1.946283 @ MULPOP Li -2.01; F 2.01; ----------------------------------------------------------------------------- @ 7 -104.145089515 1.17D-02 -6.71D-04 4 1 1 0 Virial theorem: -V/T = 1.946373 @ MULPOP Li -2.03; F 2.03; ----------------------------------------------------------------------------- @ 8 -104.145141392 3.98D-03 -5.19D-05 4 1 1 0 Virial theorem: -V/T = 1.946225 @ MULPOP Li -2.04; F 2.04; ----------------------------------------------------------------------------- @ 9 -104.145145219 6.71D-04 -3.83D-06 4 1 1 0 Virial theorem: -V/T = 1.946256 @ MULPOP Li -2.05; F 2.05; ----------------------------------------------------------------------------- @ 10 -104.145145312 1.00D-04 -9.31D-08 4 1 1 0 Virial theorem: -V/T = 1.946247 @ MULPOP Li -2.05; F 2.05; ----------------------------------------------------------------------------- @ 11 -104.145145315 2.64D-05 -2.52D-09 4 1 1 0 Virial theorem: -V/T = 1.946247 @ MULPOP Li -2.05; F 2.05; ----------------------------------------------------------------------------- @ 12 -104.145145315 8.02D-06 -1.20D-10 4 1 1 0 Virial theorem: -V/T = 1.946247 @ MULPOP Li -2.05; F 2.05; ----------------------------------------------------------------------------- @ 13 -104.145145315 9.03D-07 -1.01D-11 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -104.145145314813 9.03D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -27.00974734 -4.23142547 -1.71481085 -0.24992307 0.01094450 0.04771145 0.08285637 0.14939067 0.16862541 0.17536519 0.26396634 0.34401631 0.39388375 0.43378646 0.47266791 0.49762634 0.58435787 0.66455808 0.80101663 0.91307507 0.93632939 1.14403125 1.16261981 1.23220469 2 B1 -1.37999327 0.03023922 0.10218315 0.16995168 0.29114173 0.42003209 0.48642233 0.49401797 0.64667752 0.89370902 1.06761751 1.21173350 1.24574847 1.32730931 1.32911006 1.69060468 2.21757934 2.43325522 3.65999025 4.26063327 4.43973725 3 B2 -1.37999327 0.03023922 0.10218315 0.16995168 0.29114173 0.42003209 0.48642233 0.49401797 0.64667752 0.89370902 1.06761751 1.21173350 1.24574847 1.32730931 1.32911006 1.69060468 2.21757934 2.43325522 3.65999025 4.26063327 4.43973725 4 A2 0.16862541 0.43378646 0.49762634 0.91307507 1.14403125 1.24180667 1.32335700 1.77964671 2.53722789 4.51608097 5.78817342 11.07630384 11.42342336 14.47139574 15.03132197 31.31374507 E(LUMO) : 0.01094450 au (symmetry 1) - E(HOMO) : -0.24992307 au (symmetry 1) ------------------------------------------ gap : 0.26086757 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.883 1.070 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.145145314813 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -131.145145314813 @ Final gradient norm: 0.000000902668 Date and time (Linux) : Wed Jan 22 21:02:38 2020 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0171 -1.3687 0.0598 -0.0168 -0.0092 0.1300 0.1305 2 Li :s 0.0354 -0.6716 -0.3896 0.0593 -0.0684 0.2285 0.3118 3 Li :s -0.0144 -1.5725 0.2981 0.1346 12.4149 27.4080 21.2661 4 Li :s -0.0085 -1.5594 0.2868 0.2553 -27.3956 -50.3987 -55.2320 5 Li :s 0.0002 0.0502 -0.0095 0.0834 3.2748 5.4437 4.1548 6 Li :pz -0.0135 -0.3479 0.0032 -0.3534 0.0506 0.0221 -0.1612 7 Li :pz 0.0003 0.0230 -0.0469 -0.0255 -1.4622 1.4249 -6.3148 8 Li :pz 0.0000 0.0004 0.0014 -0.0164 -0.3024 0.5621 -2.6054 9 Li :pz -0.0000 -0.0002 -0.0003 0.0022 0.8369 -0.9061 1.4529 10 Li :dxx 0.0009 0.1325 0.0110 0.0255 0.0416 -0.0038 0.2355 11 Li :dyy 0.0009 0.1325 0.0110 0.0255 0.0416 -0.0038 0.2355 12 Li :dzz -0.0026 0.0640 -0.0158 -0.0155 0.0048 0.1646 -0.3508 13 Li :dxx 0.0036 0.4007 -0.0795 0.0436 0.6369 0.3119 1.6663 14 Li :dyy 0.0036 0.4007 -0.0795 0.0436 0.6369 0.3119 1.6663 15 Li :dzz 0.0034 0.4414 -0.0966 0.0656 0.4114 0.5136 2.3396 16 Li :dxx 0.0014 0.2419 -0.0443 0.0253 3.0328 5.5893 6.5644 17 Li :dyy 0.0014 0.2419 -0.0443 0.0253 3.0328 5.5893 6.5644 18 Li :dzz 0.0014 0.2388 -0.0438 0.0149 3.1809 5.4796 6.2847 19 Li :fxxz -0.0002 -0.0072 0.0089 -0.0129 0.1053 -0.0519 0.3379 20 Li :fyyz -0.0002 -0.0072 0.0089 -0.0129 0.1053 -0.0519 0.3379 21 Li :fzzz -0.0012 -0.0231 -0.0021 -0.0169 0.0890 0.0286 0.2446 22 Li :fxxz -0.0000 -0.0012 0.0015 -0.0034 0.1441 -0.1551 0.6770 23 Li :fyyz -0.0000 -0.0012 0.0015 -0.0034 0.1441 -0.1551 0.6770 24 Li :fzzz -0.0001 -0.0010 0.0010 -0.0025 0.1601 -0.1363 0.6513 25 Li :g500 -0.0001 -0.0037 0.0014 0.0013 -0.0115 -0.0034 0.0008 26 Li :g500 -0.0001 -0.0074 0.0029 0.0025 -0.0230 -0.0068 0.0016 27 Li :g500 -0.0002 -0.0125 0.0041 -0.0010 -0.0064 -0.0015 -0.0812 28 Li :g500 -0.0001 -0.0037 0.0014 0.0013 -0.0115 -0.0034 0.0008 29 Li :g500 -0.0002 -0.0125 0.0041 -0.0010 -0.0064 -0.0015 -0.0812 30 Li :g500 -0.0003 -0.0119 0.0011 -0.0029 0.0056 0.0157 -0.0942 31 F :s -1.0018 0.0142 -0.0002 -0.0049 0.0021 -0.0012 0.0074 32 F :s -0.0116 -0.5092 -0.8449 -0.2915 0.0001 0.0603 0.0813 33 F :s -0.0006 -0.0165 -0.0110 -0.0199 -0.0127 0.0483 -0.0708 34 F :s 0.0178 0.5305 -0.0770 0.0807 0.2256 0.0836 0.6110 35 F :s 0.0167 0.6020 -0.3018 0.3333 0.9185 -0.7606 5.5336 36 F :pz 0.0340 0.4622 -0.5629 0.1940 -0.0832 -0.0309 0.0917 37 F :pz -0.0189 -0.0069 -0.0083 0.0268 0.0249 0.0666 0.1063 38 F :pz -0.0229 -0.5043 0.2807 -0.1880 -0.1012 -0.3394 -0.5889 39 F :pz -0.0027 -0.0914 0.2461 -0.0923 -0.1210 -0.8902 0.0554 43 F :dxx -0.0011 0.0218 -0.0071 0.0050 -0.0032 0.0024 -0.0044 44 F :dyy -0.0011 0.0218 -0.0071 0.0050 -0.0032 0.0024 -0.0044 45 F :dzz 0.0041 -0.0646 0.0085 -0.0233 0.0068 0.0111 -0.0009 46 F :dxx 0.0009 0.0239 0.0023 0.0034 0.0231 0.0394 0.0077 47 F :dyy 0.0009 0.0239 0.0023 0.0034 0.0231 0.0394 0.0077 48 F :dzz 0.0021 0.0722 -0.0074 0.0256 0.0194 0.0630 0.0208 52 F :fxxz 0.0006 0.0195 -0.0134 0.0113 0.0083 0.0277 0.0410 53 F :fyyz 0.0006 0.0195 -0.0134 0.0113 0.0083 0.0277 0.0410 54 F :fzzz 0.0001 0.0177 -0.0138 0.0096 0.0083 0.0253 0.0385 Orbital 8 9 10 11 12 13 14 1 Li :s -0.1311 -0.0000 -0.4231 -0.1466 -0.0149 -0.4864 -0.0000 2 Li :s -0.2783 -0.0000 -0.7771 -0.1875 0.3648 -0.7115 -0.0000 3 Li :s 44.2158 0.0000 -37.0740 -30.1616 23.1960 -54.5318 0.0000 4 Li :s -80.8141 0.0000 65.6183 98.3701 -26.6523 100.4632 0.0000 5 Li :s 5.5768 -0.0000 -4.3637 -4.7781 1.5029 -4.8125 -0.0000 6 Li :pz -0.2152 0.0000 0.1212 0.0403 0.4558 0.0995 0.0000 7 Li :pz 1.8050 -0.0000 -2.6814 15.9483 7.3991 -12.6286 -0.0000 8 Li :pz 0.9370 0.0000 -1.3579 3.6193 1.4289 -2.0837 0.0000 9 Li :pz -0.4183 -0.0000 0.5340 -1.0094 -0.3641 0.5241 -0.0000 10 Li :dxx -0.0317 0.3891 -0.1312 -0.7023 -0.4789 -0.4380 0.7585 11 Li :dyy -0.0317 -0.3891 -0.1312 -0.7023 -0.4789 -0.4380 -0.7585 12 Li :dzz 0.6925 -0.0000 -0.0029 0.6266 1.2699 -1.7662 -0.0000 13 Li :dxx 1.2284 -1.7793 0.3083 -3.8624 0.2841 0.8518 -3.5187 14 Li :dyy 1.2284 1.7793 0.3083 -3.8624 0.2841 0.8518 3.5187 15 Li :dzz -0.7674 -0.0000 -1.8756 -4.8664 -4.6817 -0.4852 -0.0000 16 Li :dxx 9.0222 0.8884 -7.9544 -12.6027 2.6925 -12.7858 0.7972 17 Li :dyy 9.0222 -0.8884 -7.9544 -12.6027 2.6925 -12.7858 -0.7972 18 Li :dzz 10.0013 -0.0000 -6.9063 -12.5708 3.9139 -12.3794 -0.0000 19 Li :fxxz 0.0116 -0.0229 0.1586 -0.9086 -0.3479 0.3957 0.0842 20 Li :fyyz 0.0116 0.0229 0.1586 -0.9086 -0.3479 0.3957 -0.0842 21 Li :fzzz 0.1224 0.0000 0.0157 -0.6570 -0.1193 -0.1149 0.0000 22 Li :fxxz -0.2768 0.0548 0.2505 -1.7238 -0.7102 1.5103 -0.3047 23 Li :fyyz -0.2768 -0.0548 0.2505 -1.7238 -0.7102 1.5103 0.3047 24 Li :fzzz -0.1375 0.0000 0.2957 -1.7321 -0.8502 1.0329 0.0000 25 Li :g500 -0.0489 0.1375 -0.0489 -0.0223 -0.1010 -0.1056 0.2603 26 Li :g500 -0.0978 0.0000 -0.0978 -0.0446 -0.2021 -0.2111 0.0000 27 Li :g500 0.1059 0.1370 0.0477 0.1010 0.2355 -0.3016 0.2523 28 Li :g500 -0.0489 -0.1375 -0.0489 -0.0223 -0.1010 -0.1056 -0.2603 29 Li :g500 0.1059 -0.1370 0.0477 0.1010 0.2355 -0.3016 -0.2523 30 Li :g500 0.1850 -0.0000 0.0796 0.1489 0.3578 -0.3068 -0.0000 31 F :s -0.0026 0.0000 0.0078 -0.0171 0.0072 0.0140 -0.0000 32 F :s -0.1359 -0.0000 0.0994 -0.0102 0.2298 -0.1131 -0.0000 33 F :s 0.0396 0.0000 -0.0876 0.1847 -0.0073 -0.3299 0.0000 34 F :s 0.5842 0.0000 0.1010 -1.4340 -0.3074 -0.6091 0.0000 35 F :s -1.7403 -0.0000 0.7745 -13.3209 -5.4855 7.3678 -0.0000 36 F :pz 0.1304 0.0000 0.0445 0.2462 -0.3643 -0.0131 0.0000 37 F :pz 0.0840 -0.0000 -0.1576 -0.2018 0.0313 -0.2123 -0.0000 38 F :pz -0.3930 0.0000 0.8526 1.0434 -0.1117 1.1853 0.0000 39 F :pz -1.8561 0.0000 1.2559 -0.0007 -1.5304 7.2965 0.0000 43 F :dxx 0.0039 0.0031 -0.0071 0.0206 0.0066 -0.0171 -0.0053 44 F :dyy 0.0039 -0.0031 -0.0071 0.0206 0.0066 -0.0171 0.0053 45 F :dzz -0.0005 0.0000 -0.0117 -0.0189 -0.0104 -0.0597 0.0000 46 F :dxx 0.1255 0.0194 -0.0295 -0.0284 0.0102 -0.2827 -0.0437 47 F :dyy 0.1255 -0.0194 -0.0295 -0.0284 0.0102 -0.2827 0.0437 48 F :dzz 0.1498 0.0000 -0.1080 -0.0337 -0.0656 -0.4725 0.0000 52 F :fxxz 0.0307 -0.0017 -0.0675 -0.0731 0.0127 -0.0874 0.0033 53 F :fyyz 0.0307 0.0017 -0.0675 -0.0731 0.0127 -0.0874 -0.0033 54 F :fzzz 0.0302 -0.0000 -0.0586 -0.0689 0.0205 -0.0702 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.3247 0.0204 0.0122 0.0679 0.0743 0.1549 0.1613 2 Li :px 0.2828 2.1858 6.7009 0.6181 17.4931 2.9525 8.1996 3 Li :px 0.0080 0.7123 2.8861 0.4432 4.0895 0.4881 0.5316 4 Li :px -0.0016 -1.3064 -1.4975 -0.1857 -1.1440 -0.1220 -0.0887 5 Li :dxz -0.0898 0.2331 1.0039 -0.6888 2.4901 1.8986 1.6817 6 Li :dxz -0.0023 0.2769 -0.9067 3.5635 -1.0128 -6.9625 -4.6819 7 Li :dxz -0.0003 -0.1694 0.4301 -1.7178 0.0472 1.5817 0.8137 8 Li :fxxx -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329 9 Li :fxyy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329 10 Li :fxzz -0.0544 0.0129 0.0265 -0.0060 0.1214 0.1288 -0.1419 11 Li :fxxx -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481 12 Li :fxyy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481 13 Li :fxzz -0.0213 -0.2145 -0.5916 -0.1562 -1.6490 -0.7110 0.1880 14 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447 15 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447 16 Li :g500 -0.0053 0.0241 0.2147 -0.2828 0.4692 0.5610 0.6045 17 F :px -1.0671 0.0572 -0.1708 -0.0492 0.1907 0.0209 -0.0126 18 F :px -0.0873 0.0707 0.1041 0.1325 0.3652 0.1683 -0.4874 19 F :px 0.3701 -0.2924 -0.5027 -0.5428 -1.5689 -0.8140 1.9662 20 F :px 0.3330 -1.1401 -3.4860 0.0650 -9.5500 -1.2293 -5.7736 22 F :dxz 0.0499 -0.0024 0.0089 -0.0006 -0.0057 -0.0192 0.0002 23 F :dxz -0.0055 0.0253 0.0606 0.0179 0.1736 -0.0651 0.0720 27 F :fxxx -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888 28 F :fxyy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888 29 F :fxzz -0.0333 0.0224 0.0322 0.0458 0.1102 0.0761 -0.2004 Orbital 8 9 10 11 1 Li :px -0.0000 -0.2934 -0.4273 -0.3047 2 Li :px -0.0000 -37.3198 25.5966 -17.7327 3 Li :px -0.0000 -3.4846 1.5869 -0.2320 4 Li :px 0.0000 0.7482 -0.3134 0.0009 5 Li :dxz -0.0000 -3.7339 5.6868 -1.8176 6 Li :dxz 0.0000 -2.2924 -10.4995 0.8346 7 Li :dxz 0.0000 0.5088 1.3324 -0.0376 8 Li :fxxx 0.0808 1.3051 -0.9163 0.3457 9 Li :fxyy -0.2425 1.3051 -0.9163 0.3457 10 Li :fxzz -0.0000 -0.1274 0.3425 0.5686 11 Li :fxxx -0.2621 3.5011 -2.2023 1.4537 12 Li :fxyy 0.7864 3.5011 -2.2023 1.4537 13 Li :fxzz 0.0000 3.0760 -2.0734 0.5483 14 Li :g500 -0.0073 -0.3281 1.3005 -0.5969 15 Li :g500 0.0220 -0.3281 1.3005 -0.5969 16 Li :g500 -0.0000 -0.5558 1.4925 -0.3232 17 F :px -0.0000 0.4810 -0.0827 -0.2317 18 F :px -0.0000 -0.6072 0.3849 0.7511 19 F :px 0.0000 2.8227 -1.7876 -3.1982 20 F :px 0.0000 18.3160 -12.9891 11.8385 21 F :dxz -0.0000 0.0045 0.0115 0.0151 22 F :dxz -0.0000 -0.0185 0.0345 -0.0007 23 F :dxz 0.0000 -0.3196 0.2433 -0.4002 24 F :fxxx 0.0006 0.0006 0.0017 0.0107 25 F :fxyy -0.0017 0.0006 0.0017 0.0107 27 F :fxxx -0.0036 -0.1899 0.1332 0.3159 28 F :fxyy 0.0109 -0.1899 0.1332 0.3159 29 F :fxzz 0.0000 -0.1826 0.1242 0.3428 30 F :g500 0.0002 0.0048 0.0004 0.0102 31 F :g500 -0.0006 0.0048 0.0004 0.0102 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.3247 0.0204 0.0122 0.0679 0.0743 0.1549 0.1613 2 Li :py 0.2828 2.1858 6.7009 0.6181 17.4931 2.9525 8.1996 3 Li :py 0.0080 0.7123 2.8861 0.4432 4.0895 0.4881 0.5316 4 Li :py -0.0016 -1.3064 -1.4975 -0.1857 -1.1440 -0.1220 -0.0887 5 Li :dyz -0.0898 0.2331 1.0039 -0.6888 2.4901 1.8986 1.6817 6 Li :dyz -0.0023 0.2769 -0.9067 3.5635 -1.0128 -6.9625 -4.6819 7 Li :dyz -0.0003 -0.1694 0.4301 -1.7178 0.0472 1.5817 0.8137 8 Li :fxxy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329 9 Li :fyyy -0.0301 -0.0912 -0.2472 -0.0681 -0.6573 -0.1481 -0.0329 10 Li :fyzz -0.0544 0.0129 0.0265 -0.0060 0.1214 0.1288 -0.1419 11 Li :fxxy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481 12 Li :fyyy -0.0216 -0.2310 -0.7070 -0.0319 -1.9195 -0.2159 -0.9481 13 Li :fyzz -0.0213 -0.2145 -0.5916 -0.1562 -1.6490 -0.7110 0.1880 14 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447 15 Li :g500 -0.0021 0.0071 0.1635 -0.2823 0.3311 0.5521 0.5447 16 Li :g500 -0.0053 0.0241 0.2147 -0.2828 0.4692 0.5610 0.6045 17 F :py -1.0671 0.0572 -0.1708 -0.0492 0.1907 0.0209 -0.0126 18 F :py -0.0873 0.0707 0.1041 0.1325 0.3652 0.1683 -0.4874 19 F :py 0.3701 -0.2924 -0.5027 -0.5428 -1.5689 -0.8140 1.9662 20 F :py 0.3330 -1.1401 -3.4860 0.0650 -9.5500 -1.2293 -5.7736 22 F :dyz 0.0499 -0.0024 0.0089 -0.0006 -0.0057 -0.0192 0.0002 23 F :dyz -0.0055 0.0253 0.0606 0.0179 0.1736 -0.0651 0.0720 27 F :fxxy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888 28 F :fyyy -0.0288 0.0224 0.0342 0.0450 0.1128 0.0705 -0.1888 29 F :fyzz -0.0333 0.0224 0.0322 0.0458 0.1102 0.0761 -0.2004 Orbital 8 9 10 11 1 Li :py -0.0000 -0.2934 0.4273 -0.3047 2 Li :py -0.0000 -37.3198 -25.5966 -17.7327 3 Li :py -0.0000 -3.4846 -1.5869 -0.2320 4 Li :py 0.0000 0.7482 0.3134 0.0009 5 Li :dyz -0.0000 -3.7339 -5.6868 -1.8176 6 Li :dyz 0.0000 -2.2924 10.4995 0.8346 7 Li :dyz 0.0000 0.5088 -1.3324 -0.0376 8 Li :fxxy -0.2425 1.3051 0.9163 0.3457 9 Li :fyyy 0.0808 1.3051 0.9163 0.3457 10 Li :fyzz -0.0000 -0.1274 -0.3425 0.5686 11 Li :fxxy 0.7864 3.5011 2.2023 1.4537 12 Li :fyyy -0.2621 3.5011 2.2023 1.4537 13 Li :fyzz 0.0000 3.0760 2.0734 0.5483 14 Li :g500 0.0220 -0.3281 -1.3005 -0.5969 15 Li :g500 -0.0073 -0.3281 -1.3005 -0.5969 16 Li :g500 -0.0000 -0.5558 -1.4925 -0.3232 17 F :py -0.0000 0.4810 0.0827 -0.2317 18 F :py 0.0000 -0.6072 -0.3849 0.7511 19 F :py 0.0000 2.8227 1.7876 -3.1982 20 F :py 0.0000 18.3160 12.9891 11.8385 21 F :dyz -0.0000 0.0045 -0.0115 0.0151 22 F :dyz -0.0000 -0.0185 -0.0345 -0.0007 23 F :dyz 0.0000 -0.3196 -0.2433 -0.4002 24 F :fxxy -0.0017 0.0006 -0.0017 0.0107 25 F :fyyy 0.0006 0.0006 -0.0017 0.0107 27 F :fxxy 0.0109 -0.1899 -0.1332 0.3159 28 F :fyyy -0.0036 -0.1899 -0.1332 0.3159 29 F :fyzz 0.0000 -0.1826 -0.1242 0.3428 30 F :g500 -0.0006 0.0048 -0.0004 0.0102 31 F :g500 0.0002 0.0048 -0.0004 0.0102 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7782 -1.5171 0.7132 -2.9656 -0.3155 0.0000 0.3761 2 Li :dxy -3.5586 7.0373 -4.2460 10.8741 2.9466 -0.0000 -2.1761 3 Li :dxy 1.7768 -1.5945 0.8040 -1.4350 -0.3107 0.0000 0.2284 4 Li :fxyz -0.0458 -0.1683 -0.5161 -0.3021 1.1965 0.0000 -1.3009 5 Li :fxyz 0.1096 0.6093 1.2010 0.2259 -0.7412 -0.0000 0.7947 6 Li :g500 0.2751 -0.5207 0.3319 -0.9812 -0.3991 -0.2887 0.1593 7 Li :g500 0.2751 -0.5207 0.3319 -0.9812 -0.3991 0.2887 0.1593 8 Li :g500 0.2741 -0.5046 0.3289 -1.0308 0.2618 0.0000 0.6081 9 F :dxy 0.0001 0.0039 -0.0057 -0.0106 0.0170 -0.0000 -0.0092 10 F :dxy 0.0063 0.0105 0.0154 -0.0269 -0.0307 0.0000 0.0040 11 F :dxy 0.0388 0.0874 0.1791 -0.0947 -0.4646 -0.0000 0.1196 13 F :fxyz -0.0033 -0.0065 -0.0032 0.0225 0.0085 -0.0000 -0.0258 14 F :g500 -0.0008 -0.0003 -0.0054 -0.0016 0.0142 0.0002 -0.0053 15 F :g500 -0.0008 -0.0003 -0.0054 -0.0016 0.0142 -0.0002 -0.0053 16 F :g500 -0.0007 0.0011 -0.0063 -0.0047 0.0140 -0.0000 -0.0053 Orbital 8 9 10 1 Li :dxy -1.2984 1.5617 -0.0001 2 Li :dxy 10.2147 4.2493 -3.6748 3 Li :dxy -1.0124 -0.3503 0.3439 4 Li :fxyz -0.3500 1.4734 0.1169 5 Li :fxyz 0.1863 -0.6229 -0.0418 6 Li :g500 -1.1018 -0.5658 0.4045 7 Li :g500 -1.1018 -0.5658 0.4045 8 Li :g500 -1.1361 -0.2956 0.5249 9 F :dxy 0.0213 0.0038 0.0700 10 F :dxy 0.0455 -0.2131 -0.0075 11 F :dxy 0.2768 -2.3853 0.0228 12 F :fxyz -0.0090 0.0012 0.0666 13 F :fxyz -0.0152 -0.0059 -1.0979 14 F :g500 0.0012 0.0350 0.0398 15 F :g500 0.0012 0.0350 0.0398 16 F :g500 0.0090 0.0315 0.0670 Total CPU time used in SIRIUS : 2.99 seconds Total wall time used in SIRIUS : 1.10 seconds Date and time (Linux) : Wed Jan 22 21:02:38 2020 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -27.0097 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -4.2314 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -104.3756773635956421 Iter. 1: Coupled cluster CC2 energy : -104.3756312502993779 Iter. 2: Coupled cluster CC2 energy : -104.3773679813075006 Iter. 3: Coupled cluster CC2 energy : -104.3776736499212916 Iter. 4: Coupled cluster CC2 energy : -104.3776503016921140 Iter. 5: Coupled cluster CC2 energy : -104.3776613788246692 Iter. 6: Coupled cluster CC2 energy : -104.3776734248118885 Iter. 7: Coupled cluster CC2 energy : -104.3776724771092148 Iter. 8: Coupled cluster CC2 energy : -104.3776724620471157 Iter. 9: Coupled cluster CC2 energy : -104.3776725020525902 Iter. 10: Coupled cluster CC2 energy : -104.3776724131884777 Iter. 11: Coupled cluster CC2 energy : -104.3776724059775347 CC2 energy converged to within 0.10D-07 is -104.377672405978 Final 2-norm of the CC vector function: 5.93415063D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1451453148 Total MP2 energy: -104.3756773636 Total CC2 energy: -104.3776724060 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1326315527 3.6090881382 2 0.1923554047 5.2342568213 3 0.2174396278 5.9168332553 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.245040853301646 @@ 1 2 -104.185317001310167 @@ 1 3 -104.160232778150160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3412 % Double Excitation Contribution : 4.6588 % ||T1||/||T2|| : 4.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.853798 | | 1 1 | 3 2 | 59 | | -0.405791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.098763 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.125312 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.063136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1399 % Double Excitation Contribution : 3.8601 % ||T1||/||T2|| : 4.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.311679 | | 1 1 | 2 2 | 58 | | 0.879561 | | 1 1 | 4 2 | 60 | | -0.232291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.093396 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.043170 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.046618 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.059439 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.080878 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.058825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4058 % Double Excitation Contribution : 3.5942 % ||T1||/||T2|| : 5.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.342193 | | 1 1 | 2 2 | 58 | | -0.301888 | | 1 1 | 3 2 | 59 | | 0.736335 | | 1 1 | 4 2 | 60 | | -0.311211 | | 1 1 | 6 2 | 62 | | -0.250757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.042510 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.060155 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.070631 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.039575 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.073610 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.069588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037917 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1056312417 2.8743723026 2 0.1650726065 4.4918541175 3 0.2031531318 5.5280779220 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.272041164273674 @@ 1 2 -104.212599799497639 @@ 1 3 -104.174519274210283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5977 % Double Excitation Contribution (+/-): 0.0381 % / 0.3643 % ||T1||/||T2|| : 15.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.798232 | | 1 1 | 3 2 | 59 | | -0.493791 | | 1 1 | 7 2 | 63 | | -0.223425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.013217 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.014229 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.026381 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024205 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.016020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3897 % Double Excitation Contribution (+/-): 0.0468 % / 0.5635 % ||T1||/||T2|| : 12.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.700821 | | 1 1 | 4 2 | 60 | | -0.562197 | | 1 1 | 8 2 | 64 | | 0.328527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.031160 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.023999 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.022328 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.022432 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.020354 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.017172 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.017523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2370 % Double Excitation Contribution (+/-): 0.0423 % / 0.7207 % ||T1||/||T2|| : 11.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.396657 | | 1 1 | 2 2 | 58 | | 0.506248 | | 1 1 | 3 2 | 59 | | 0.247901 | | 1 1 | 4 2 | 60 | | 0.383379 | | 1 1 | 6 2 | 62 | | 0.472094 | | 1 1 | 8 2 | 64 | | -0.297263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.035801 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.033882 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022371 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.022411 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.028177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017470 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1520610270 4.1377910301 2 0.2274989065 6.1905601533 3 0.2561617310 6.9705152826 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.225611378940442 @@ 2 2 -104.150173499432583 @@ 2 3 -104.121510674961584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8695 % Double Excitation Contribution : 5.1305 % ||T1||/||T2|| : 4.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.853970 | | 2 1 | 2 2 | 33 | | -0.461272 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.096941 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.076409 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.086418 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.063469 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.051906 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.045782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194802 Printed all double excitations greater than 0.045301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4224 % Double Excitation Contribution : 4.5776 % ||T1||/||T2|| : 4.5657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.464866 | | 2 1 | 2 2 | 33 | | 0.820884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.067055 | | 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.045726 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.056086 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.048250 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.049814 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.083987 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.082376 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.070255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9046 % Double Excitation Contribution : 4.0954 % ||T1||/||T2|| : 4.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.954623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.061171 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.052358 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.072246 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.057986 | | 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.043914 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.054493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040474 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1235075310 3.3608108781 2 0.2144254559 5.8348134646 3 0.2393036292 6.5117829978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.254164875005017 @@ 2 2 -104.163246950087100 @@ 2 3 -104.138368776747981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5344 % Double Excitation Contribution (+/-): 0.0265 % / 0.4391 % ||T1||/||T2|| : 14.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.730479 | | 2 1 | 2 2 | 33 | | -0.599020 | | 2 1 | 3 2 | 34 | | -0.200915 | | 2 1 | 4 2 | 35 | | 0.233316 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.026396 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.022929 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.021743 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.020762 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.013953 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.013884 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.013677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0635 % Double Excitation Contribution (+/-): 0.0240 % / 0.9125 % ||T1||/||T2|| : 10.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.663347 | | 2 1 | 2 2 | 33 | | 0.591129 | | 2 1 | 3 2 | 34 | | 0.324725 | | 2 1 | 4 2 | 35 | | -0.281491 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.036915 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.032985 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.036020 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.028526 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.020422 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.029789 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.021944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2851 % Double Excitation Contribution (+/-): 0.0322 % / 0.6827 % ||T1||/||T2|| : 11.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.427404 | | 2 1 | 3 2 | 34 | | 0.870407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017218 | | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.033442 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.028897 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.027175 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.025021 | | 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.017064 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.020066 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.019670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016910 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1520610270 4.1377910301 2 0.2274989065 6.1905601533 3 0.2561617310 6.9705152826 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.225611378940457 @@ 3 2 -104.150173499432469 @@ 3 3 -104.121510674961712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8695 % Double Excitation Contribution : 5.1305 % ||T1||/||T2|| : 4.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.853970 | | 3 1 | 2 2 | 33 | | -0.461272 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.096941 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.076409 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.086418 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.063469 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.051906 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.045782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194802 Printed all double excitations greater than 0.045301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4224 % Double Excitation Contribution : 4.5776 % ||T1||/||T2|| : 4.5657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.464866 | | 3 1 | 2 2 | 33 | | 0.820884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.067055 | | 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.045726 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.056086 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.048250 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.049814 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.083987 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.082376 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.070255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9046 % Double Excitation Contribution : 4.0954 % ||T1||/||T2|| : 4.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.954623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.061171 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.052358 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.072246 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.057986 | | 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.043914 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.054493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040474 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1235075310 3.3608108781 2 0.2144254559 5.8348134646 3 0.2393036292 6.5117829978 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.254164875005031 @@ 3 2 -104.163246950087043 @@ 3 3 -104.138368776748052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5344 % Double Excitation Contribution (+/-): 0.0265 % / 0.4391 % ||T1||/||T2|| : 14.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.730479 | | 3 1 | 2 2 | 33 | | -0.599020 | | 3 1 | 3 2 | 34 | | -0.200915 | | 3 1 | 4 2 | 35 | | 0.233316 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.026396 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.022929 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.021743 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.020762 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.013953 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.013884 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.013677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0635 % Double Excitation Contribution (+/-): 0.0240 % / 0.9125 % ||T1||/||T2|| : 10.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.663347 | | 3 1 | 2 2 | 33 | | 0.591129 | | 3 1 | 3 2 | 34 | | 0.324725 | | 3 1 | 4 2 | 35 | | -0.281491 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.036915 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.032985 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.036020 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.028526 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.020422 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.029789 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.021944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2851 % Double Excitation Contribution (+/-): 0.0322 % / 0.6827 % ||T1||/||T2|| : 11.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.427404 | | 3 1 | 3 2 | 34 | | 0.870407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.017218 | | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.033442 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.028897 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.027175 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.025021 | | 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.017064 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.020066 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.019670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016910 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2491851323 6.7806723734 2 0.4724173957 12.8551312608 3 0.5294379910 14.4067405893 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.128487273713958 @@ 4 2 -103.905255010317944 @@ 4 3 -103.848234414947925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9351 % Double Excitation Contribution : 5.0649 % ||T1||/||T2|| : 4.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.962002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.047665 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.047666 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.057596 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.084325 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.071588 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.090814 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.066306 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.047937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194869 Printed all double excitations greater than 0.045011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6408 % Double Excitation Contribution : 5.3592 % ||T1||/||T2|| : 4.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.952078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.062550 | | 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | -0.056231 | | 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | -0.056234 | | 3 2 1 1 | 4 4 2 2 | 35 35 | 4591 | 0.048681 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.066722 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.065214 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.059241 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.064275 | | 4 1 1 1 | 14 33 1 1 | 14 33 | 20978 | 0.046871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7179 % Double Excitation Contribution : 7.2821 % ||T1||/||T2|| : 3.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | 0.955853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 1 2 2 | 34 32 | 4188 | -0.065545 | | 3 2 1 1 | 3 2 2 2 | 34 33 | 4322 | 0.075472 | | 3 2 1 1 | 1 3 2 2 | 32 34 | 4454 | -0.065533 | | 3 2 1 1 | 2 3 2 2 | 33 34 | 4455 | 0.075471 | | 3 2 1 1 | 3 3 2 2 | 34 34 | 4456 | 0.055065 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.091305 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.065580 | | 2 1 3 1 | 27 34 1 1 | 90 34 | 21148 | 0.058945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053971 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2462325050 6.7003272973 2 0.4685935028 12.7510778423 3 0.5284523548 14.3799200618 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.131439901023825 @@ 4 2 -103.909078903203550 @@ 4 3 -103.849220051225885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3401 % Double Excitation Contribution (+/-): 0.0275 % / 0.6324 % ||T1||/||T2|| : 12.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.978260 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.036128 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.031026 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.032186 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.029144 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.021259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2870 % Double Excitation Contribution (+/-): 0.0363 % / 0.6767 % ||T1||/||T2|| : 11.8003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.961104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.016945 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.031598 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.028040 | | 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.027872 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.025101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3141 % Double Excitation Contribution (+/-): 0.0245 % / 0.6615 % ||T1||/||T2|| : 12.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.977987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.023760 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.017168 | | 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.025606 | | 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | 0.022234 | | 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | 0.026528 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | 0.022484 | | 2 1 3 1 | 31 34 1 1 | 94 34 | (-) 21152 | -0.017728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016564 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -104.3776724059775347 Iter. 1: Coupled cluster CCSD energy : -104.3872047626840214 Iter. 2: Coupled cluster CCSD energy : -104.3912311728550009 Iter. 3: Coupled cluster CCSD energy : -104.3912253788531217 Iter. 4: Coupled cluster CCSD energy : -104.3911238687212517 Iter. 5: Coupled cluster CCSD energy : -104.3911266924189789 Iter. 6: Coupled cluster CCSD energy : -104.3911268972751429 Iter. 7: Coupled cluster CCSD energy : -104.3911264273021402 Iter. 8: Coupled cluster CCSD energy : -104.3911258418329737 Iter. 9: Coupled cluster CCSD energy : -104.3911259306389070 Iter. 10: Coupled cluster CCSD energy : -104.3911258171260386 Iter. 11: Coupled cluster CCSD energy : -104.3911258130339377 CCSD energy converged to within 0.10D-07 is -104.391125813034 Final 2-norm of the CC vector function: 8.64567112D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1451453148 Total RSTAR energy: -104.3776724060 Total CCSD energy: -104.3911258130 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1286935467 3.5019295450 2 0.1882592998 5.1227961375 3 0.2145248758 5.8375188169 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.262432266319337 @@ 1 2 -104.202866513252388 @@ 1 3 -104.176600937272795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9357 % Double Excitation Contribution : 9.0643 % ||T1||/||T2|| : 3.1674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.836048 | | 1 1 | 3 2 | 59 | | -0.398168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.115514 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.162715 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.096069 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.112350 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.070794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190720 Printed all double excitations greater than 0.060214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2917 % Double Excitation Contribution : 8.7083 % ||T1||/||T2|| : 3.2378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.273165 | | 1 1 | 2 2 | 58 | | 0.870151 | | 1 1 | 4 2 | 60 | | -0.219334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.121729 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.065289 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.089986 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.132967 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.103562 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.092872 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.060823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191093 Printed all double excitations greater than 0.059020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5207 % Double Excitation Contribution : 7.4793 % ||T1||/||T2|| : 3.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.346407 | | 1 1 | 2 2 | 58 | | -0.254127 | | 1 1 | 3 2 | 59 | | 0.736085 | | 1 1 | 4 2 | 60 | | -0.302910 | | 1 1 | 6 2 | 62 | | -0.237162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.063258 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.096777 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.066223 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.056353 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.094097 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.061781 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.110518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1060967753 2.8870401155 2 0.1632751353 4.4429424389 3 0.2007319154 5.4621932739 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.285029037757852 @@ 1 2 -104.227850677721221 @@ 1 3 -104.190393897606114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0569 % Double Excitation Contribution (+/-): 0.0366 % / 0.9065 % ||T1||/||T2|| : 10.2484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.807073 | | 1 1 | 3 2 | 59 | | -0.491662 | | 1 1 | 7 2 | 63 | | -0.213067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.020568 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.044311 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.037738 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.034842 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.020564 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5088 % Double Excitation Contribution (+/-): 0.0411 % / 1.4501 % ||T1||/||T2|| : 8.1277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.712044 | | 1 1 | 4 2 | 60 | | -0.561752 | | 1 1 | 8 2 | 64 | | 0.319888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.044099 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.038399 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.036793 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.037679 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.037364 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.036961 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.024649 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.030576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2165 % Double Excitation Contribution (+/-): 0.0393 % / 1.7442 % ||T1||/||T2|| : 7.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.380684 | | 1 1 | 2 2 | 58 | | 0.488334 | | 1 1 | 3 2 | 59 | | 0.259295 | | 1 1 | 4 2 | 60 | | 0.401334 | | 1 1 | 6 2 | 62 | | 0.468743 | | 1 1 | 8 2 | 64 | | -0.299694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.042449 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.052695 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.037565 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.035561 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.031840 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.042501 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.030828 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.027497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1463242947 3.9816866027 2 0.2234850848 6.0813385086 3 0.2517564310 6.8506409704 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.244801518321452 @@ 2 2 -104.167640728200382 @@ 2 3 -104.139369382065453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3865 % Double Excitation Contribution : 10.6135 % ||T1||/||T2|| : 2.9021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.823084 | | 2 1 | 2 2 | 33 | | -0.457442 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.117792 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.104652 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.129869 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.108035 | | 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.096130 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.074660 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.065570 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.077859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.189089 Printed all double excitations greater than 0.065157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6927 % Double Excitation Contribution : 9.3073 % ||T1||/||T2|| : 3.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.465599 | | 2 1 | 2 2 | 33 | | 0.794469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.106011 | | 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.091760 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.071910 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.108674 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.108724 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.113667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.190465 Printed all double excitations greater than 0.061016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2867 % Double Excitation Contribution : 8.7133 % ||T1||/||T2|| : 3.2368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.933998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.081262 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.062421 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.073742 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.130728 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.099380 | | 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.101946 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.064219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059037 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1220689283 3.3216645076 2 0.2112943008 5.7496104015 3 0.2346590807 6.3853984019 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.269056884751805 @@ 2 2 -104.179831512194852 @@ 2 3 -104.156466732383635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6866 % Double Excitation Contribution (+/-): 0.0238 % / 1.2896 % ||T1||/||T2|| : 8.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.736553 | | 2 1 | 2 2 | 33 | | -0.592028 | | 2 1 | 4 2 | 35 | | 0.224139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.024256 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.040195 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.036920 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.040893 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.038125 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.032231 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.026867 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.025266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9130 % Double Excitation Contribution (+/-): 0.0161 % / 2.0708 % ||T1||/||T2|| : 6.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.639462 | | 2 1 | 2 2 | 33 | | 0.606998 | | 2 1 | 3 2 | 34 | | 0.321943 | | 2 1 | 4 2 | 35 | | -0.286574 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043515 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.042706 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.056147 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.048232 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.046019 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.037711 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.032692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9916 % Double Excitation Contribution (+/-): 0.0252 % / 1.9831 % ||T1||/||T2|| : 6.9851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.408418 | | 2 1 | 3 2 | 34 | | 0.872702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.028721 | | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.056549 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.051106 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.051573 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047626 | | 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.039904 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028343 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1463242947 3.9816866027 2 0.2234850848 6.0813385086 3 0.2517564310 6.8506409704 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.244801518321452 @@ 3 2 -104.167640728200055 @@ 3 3 -104.139369382065411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3865 % Double Excitation Contribution : 10.6135 % ||T1||/||T2|| : 2.9021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.823084 | | 3 1 | 2 2 | 33 | | -0.457442 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.117792 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.104652 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.129869 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.108035 | | 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.096130 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.074660 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.065570 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.077859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.189089 Printed all double excitations greater than 0.065157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6927 % Double Excitation Contribution : 9.3073 % ||T1||/||T2|| : 3.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.465599 | | 3 1 | 2 2 | 33 | | 0.794469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.106011 | | 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.091760 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.071910 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.108674 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.108724 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.113667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.190465 Printed all double excitations greater than 0.061016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2867 % Double Excitation Contribution : 8.7133 % ||T1||/||T2|| : 3.2368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.933998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.081262 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.062421 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.073742 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.130728 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.099380 | | 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.101946 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.064219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059037 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1220689283 3.3216645076 2 0.2112943008 5.7496104015 3 0.2346590807 6.3853984019 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.269056884751805 @@ 3 2 -104.179831512194738 @@ 3 3 -104.156466732383421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6866 % Double Excitation Contribution (+/-): 0.0238 % / 1.2896 % ||T1||/||T2|| : 8.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.736553 | | 3 1 | 2 2 | 33 | | -0.592028 | | 3 1 | 4 2 | 35 | | 0.224139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.024256 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.040195 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.036920 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.040893 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.038125 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.032231 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.026867 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.025266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9130 % Double Excitation Contribution (+/-): 0.0161 % / 2.0708 % ||T1||/||T2|| : 6.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.639462 | | 3 1 | 2 2 | 33 | | 0.606998 | | 3 1 | 3 2 | 34 | | 0.321943 | | 3 1 | 4 2 | 35 | | -0.286574 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043515 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.042706 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.056147 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.048232 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.046019 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.037711 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.032692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9916 % Double Excitation Contribution (+/-): 0.0252 % / 1.9831 % ||T1||/||T2|| : 6.9851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.408418 | | 3 1 | 3 2 | 34 | | 0.872702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.028721 | | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.056549 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.051106 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.051573 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047626 | | 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.039904 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028343 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2416527817 6.5757066874 2 0.3958928338 10.7727920053 3 0.4658382750 12.6761042808 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.149473031366810 @@ 4 2 -103.995232979277873 @@ 4 3 -103.925287538032222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3814 % Double Excitation Contribution : 11.6186 % ||T1||/||T2|| : 2.7581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.926191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.081230 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.116572 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.105410 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.128988 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.110025 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.098198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.188023 Printed all double excitations greater than 0.068172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8428 % Double Excitation Contribution : 92.1572 % ||T1||/||T2|| : 0.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.141316 | | 4 1 | 2 2 | 18 | | 0.182558 | | 4 1 | 3 2 | 19 | | -0.150825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.360850 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.366116 | | 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.196805 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.366116 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.338629 | | 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.196805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8164 Printed all single excitations greater than 0.056010 Printed all double excitations greater than 0.191997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.0881 % Double Excitation Contribution : 26.9119 % ||T1||/||T2|| : 1.6480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.830191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.264593 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.144628 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.144630 | | 3 2 1 1 | 4 4 2 2 | 35 35 | 4591 | 0.108890 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.121937 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.104873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.170983 Printed all double excitations greater than 0.103753 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2408813996 6.5547163148 2 0.3883331945 10.5670837580 3 0.4612156240 12.5503155488 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.150244413386801 @@ 4 2 -104.002792618498759 @@ 4 3 -103.929910189015445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9516 % Double Excitation Contribution (+/-): 0.0213 % / 2.0271 % ||T1||/||T2|| : 6.9152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.972154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.059046 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.053472 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.063067 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.055881 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.049933 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.030542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0988 % Double Excitation Contribution (+/-): 0.0919 % / 99.8093 % ||T1||/||T2|| : 0.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.015304 | | 2 3 | 2 1 | 65 | | 0.013808 | | 3 2 | 1 1 | 33 | | 0.015304 | | 3 2 | 2 1 | 34 | | -0.013808 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.388084 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.395536 | | 3 2 1 1 | 3 1 2 2 | 34 32 | (-) 4188 | 0.209035 | | 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.212415 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.395535 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.369937 | | 3 2 1 1 | 1 3 2 2 | 32 34 | (-) 4454 | 0.209036 | | 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.212415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8825 Printed all single excitations greater than 0.006285 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6120 % Double Excitation Contribution (+/-): 0.0349 % / 3.3530 % ||T1||/||T2|| : 5.3401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.957869 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | -0.040633 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.040637 | | 3 2 1 1 | 3 2 2 2 | 34 33 | (-) 4322 | -0.043026 | | 3 2 1 1 | 2 3 2 2 | 33 34 | (-) 4455 | 0.043021 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.045446 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.039160 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.053540 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.050132 | | 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.046428 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.045799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036813 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -104.3911258130339377 Iter. 1: Coupled cluster CC3 energy : -104.3961362392366397 Iter. 2: Coupled cluster CC3 energy : -104.3963064752999372 Iter. 3: Coupled cluster CC3 energy : -104.3965055617307769 Iter. 4: Coupled cluster CC3 energy : -104.3964916125065088 Iter. 5: Coupled cluster CC3 energy : -104.3964877060574850 Iter. 6: Coupled cluster CC3 energy : -104.3964874799986973 Iter. 7: Coupled cluster CC3 energy : -104.3964872089205471 Iter. 8: Coupled cluster CC3 energy : -104.3964871835748056 Iter. 9: Coupled cluster CC3 energy : -104.3964871956367659 Iter. 10: Coupled cluster CC3 energy : -104.3964872291150670 Iter. 11: Coupled cluster CC3 energy : -104.3964872279794207 CC3 energy converged to within 0.10D-07 is -104.396487227979 Final 2-norm of the CC vector function: 3.59494376D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1451453148 Total RSTAR energy: -104.3911258130 Total CC3 energy: -104.3964872280 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.214525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1260041661 3.4287477768 2 0.1852941089 5.0421091883 3 0.2120605242 5.7704604003 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.270483061843294 @@ 1 2 -104.211193119108458 @@ 1 3 -104.184426703761034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3901 % Double Excitation Contribution : 10.6099 % ||T1||/||T2|| : 2.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.828571 | | 1 1 | 3 2 | 59 | | -0.395169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.124836 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.176914 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.102471 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.122411 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.079116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189093 Printed all double excitations greater than 0.065146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9814 % Double Excitation Contribution : 10.0186 % ||T1||/||T2|| : 2.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.261641 | | 1 1 | 2 2 | 58 | | 0.866900 | | 1 1 | 4 2 | 60 | | -0.219266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.129844 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.068401 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.096788 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.142671 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.111036 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.105988 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.068576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189717 Printed all double excitations greater than 0.063304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2025 % Double Excitation Contribution : 8.7975 % ||T1||/||T2|| : 3.2198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.342516 | | 1 1 | 2 2 | 58 | | -0.242434 | | 1 1 | 3 2 | 59 | | 0.733945 | | 1 1 | 4 2 | 60 | | -0.302579 | | 1 1 | 6 2 | 62 | | -0.236666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.072173 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.104848 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.077073 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.102812 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.065362 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.120538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059321 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= 0.212061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126006 3.428794 2 0.185296 5.042162 3 0.212062 5.770503 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.184425127083614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3901 % Double Excitation Contribution : 10.6099 % ||T1||/||T2|| : 2.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.828572 | | 1 1 | 3 2 | 59 | | -0.395167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.124836 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.176914 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.102472 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.122411 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.079116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189093 Printed all double excitations greater than 0.065146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9814 % Double Excitation Contribution : 10.0186 % ||T1||/||T2|| : 2.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.261646 | | 1 1 | 2 2 | 58 | | 0.866898 | | 1 1 | 4 2 | 60 | | -0.219267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.129844 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.068401 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.096788 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.142670 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.111036 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.105988 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.068576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189717 Printed all double excitations greater than 0.063304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2025 % Double Excitation Contribution : 8.7975 % ||T1||/||T2|| : 3.2198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.342517 | | 1 1 | 2 2 | 58 | | -0.242437 | | 1 1 | 3 2 | 59 | | 0.733944 | | 1 1 | 4 2 | 60 | | -0.302579 | | 1 1 | 6 2 | 62 | | -0.236666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.072173 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.104848 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.077073 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.102812 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.065362 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.120538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059321 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= 0.185296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126031 3.429477 2 0.185320 5.042808 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.211167448495914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4003 % Double Excitation Contribution : 10.5997 % ||T1||/||T2|| : 2.9042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.828620 | | 1 1 | 3 2 | 59 | | -0.395199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.124753 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.176792 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.102459 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.122360 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.079101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189103 Printed all double excitations greater than 0.065114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9882 % Double Excitation Contribution : 10.0118 % ||T1||/||T2|| : 2.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.261693 | | 1 1 | 2 2 | 58 | | 0.866926 | | 1 1 | 4 2 | 60 | | -0.219274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.129780 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.068386 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.096733 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.142639 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.110998 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.105957 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.068547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189724 Printed all double excitations greater than 0.063283 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126083 3.430895 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.270404135325293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4277 % Double Excitation Contribution : 10.5723 % ||T1||/||T2|| : 2.9084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.828764 | | 1 1 | 3 2 | 59 | | -0.395242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.124571 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.176503 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.102385 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.122173 | | 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | -0.079030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189132 Printed all double excitations greater than 0.065030 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.200732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1053105977 2.8656471350 2 0.1621460695 4.4122189959 3 0.1990373500 5.4160818025 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.291176630294544 @@ 1 2 -104.234341158457241 @@ 1 3 -104.197449877998551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8891 % Double Excitation Contribution (+/-): 0.0403 % / 1.0705 % ||T1||/||T2|| : 9.4350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.810725 | | 1 1 | 3 2 | 59 | | -0.489555 | | 1 1 | 7 2 | 63 | | -0.208930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.022596 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.048638 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.040561 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.039657 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023043 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2290 % Double Excitation Contribution (+/-): 0.0430 % / 1.7280 % ||T1||/||T2|| : 7.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.724710 | | 1 1 | 4 2 | 60 | | -0.554856 | | 1 1 | 8 2 | 64 | | 0.310796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.048063 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.040282 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.040591 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.041889 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041369 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.042667 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.028287 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.033126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8809 % Double Excitation Contribution (+/-): 0.0432 % / 2.0759 % ||T1||/||T2|| : 6.7963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.378835 | | 1 1 | 2 2 | 58 | | 0.474051 | | 1 1 | 3 2 | 59 | | 0.276698 | | 1 1 | 4 2 | 60 | | 0.409821 | | 1 1 | 6 2 | 62 | | 0.462181 | | 1 1 | 8 2 | 64 | | -0.299566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.046889 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.058581 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.041664 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.042414 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.033604 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.044667 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.032375 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.030650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029114 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= 0.199037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105311 2.865657 2 0.162146 4.412227 3 0.199038 5.416094 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.197449435884621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8891 % Double Excitation Contribution (+/-): 0.0403 % / 1.0705 % ||T1||/||T2|| : 9.4350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.810725 | | 1 1 | 3 2 | 59 | | -0.489555 | | 1 1 | 7 2 | 63 | | -0.208930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.022596 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.048638 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.040561 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.039657 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023043 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2290 % Double Excitation Contribution (+/-): 0.0430 % / 1.7280 % ||T1||/||T2|| : 7.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.724708 | | 1 1 | 4 2 | 60 | | -0.554858 | | 1 1 | 8 2 | 64 | | 0.310797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.048063 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.040282 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.040591 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.041888 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041369 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.042667 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.028287 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.033126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8809 % Double Excitation Contribution (+/-): 0.0432 % / 2.0759 % ||T1||/||T2|| : 6.7963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.378834 | | 1 1 | 2 2 | 58 | | 0.474051 | | 1 1 | 3 2 | 59 | | 0.276699 | | 1 1 | 4 2 | 60 | | 0.409820 | | 1 1 | 6 2 | 62 | | 0.462181 | | 1 1 | 8 2 | 64 | | -0.299566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.046889 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.058581 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.041664 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.042414 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.033605 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.044667 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.032375 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.030650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029114 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= 0.162146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105319 2.865867 2 0.162153 4.412398 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.234334582167278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8891 % Double Excitation Contribution (+/-): 0.0403 % / 1.0706 % ||T1||/||T2|| : 9.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.810727 | | 1 1 | 3 2 | 59 | | -0.489556 | | 1 1 | 7 2 | 63 | | -0.208928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.022597 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.048639 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.040561 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.039657 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023043 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2288 % Double Excitation Contribution (+/-): 0.0430 % / 1.7281 % ||T1||/||T2|| : 7.4472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.724712 | | 1 1 | 4 2 | 60 | | -0.554845 | | 1 1 | 8 2 | 64 | | 0.310790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.048066 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.040287 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.040592 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.041889 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041369 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.042667 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.028287 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | 0.033128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026617 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105353 2.866794 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.291134492896546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8917 % Double Excitation Contribution (+/-): 0.0402 % / 1.0680 % ||T1||/||T2|| : 9.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.810747 | | 1 1 | 3 2 | 59 | | -0.489564 | | 1 1 | 7 2 | 63 | | -0.208921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.022569 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.048578 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.040516 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.039610 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023018 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021055 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.251756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1431570363 3.8955011169 2 0.2207510048 6.0069404076 3 0.2486957745 6.7673562709 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.253330191687169 @@ 2 2 -104.175736223131992 @@ 2 3 -104.147791453494918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7659 % Double Excitation Contribution : 12.2341 % ||T1||/||T2|| : 2.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.814112 | | 2 1 | 2 2 | 33 | | -0.455617 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.126000 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.111806 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.137918 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.115381 | | 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.108080 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.080959 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.070889 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.083456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187367 Printed all double excitations greater than 0.069955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2079 % Double Excitation Contribution : 10.7921 % ||T1||/||T2|| : 2.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.464217 | | 2 1 | 2 2 | 33 | | 0.786880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113856 | | 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102742 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.076641 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.118129 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.117259 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.121477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188900 Printed all double excitations greater than 0.065703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9241 % Double Excitation Contribution : 10.0759 % ||T1||/||T2|| : 2.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.927439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086394 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.066012 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.077748 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.140488 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105410 | | 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.115997 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.071569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063485 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= 0.248696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143160 3.895575 2 0.220753 6.007004 3 0.248698 6.767428 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.147788817372970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7659 % Double Excitation Contribution : 12.2341 % ||T1||/||T2|| : 2.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.814114 | | 2 1 | 2 2 | 33 | | -0.455613 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.126000 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.111806 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.137919 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.115381 | | 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.108080 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.080958 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.070888 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.083456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187367 Printed all double excitations greater than 0.069955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2079 % Double Excitation Contribution : 10.7921 % ||T1||/||T2|| : 2.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.464215 | | 2 1 | 2 2 | 33 | | 0.786881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113857 | | 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102742 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.076641 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.118129 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.117259 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.121477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188900 Printed all double excitations greater than 0.065703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9241 % Double Excitation Contribution : 10.0759 % ||T1||/||T2|| : 2.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.927439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086394 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.066012 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.077748 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.140488 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105410 | | 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.115997 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.071569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063485 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= 0.220753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143187 3.896309 2 0.220777 6.007640 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.175710524925407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7766 % Double Excitation Contribution : 12.2234 % ||T1||/||T2|| : 2.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.814183 | | 2 1 | 2 2 | 33 | | -0.455610 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.125925 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.111745 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.137876 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.115337 | | 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.108039 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.080905 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.070845 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.083431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187378 Printed all double excitations greater than 0.069924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2159 % Double Excitation Contribution : 10.7841 % ||T1||/||T2|| : 2.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.464208 | | 2 1 | 2 2 | 33 | | 0.786935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113815 | | 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102702 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.076613 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.118079 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.117208 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.121443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188908 Printed all double excitations greater than 0.065678 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143258 3.898246 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.253229318795505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8104 % Double Excitation Contribution : 12.1896 % ||T1||/||T2|| : 2.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.814365 | | 2 1 | 2 2 | 33 | | -0.455661 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.125715 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.111549 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.137749 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.115174 | | 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.107856 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.080748 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.070715 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.083342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187414 Printed all double excitations greater than 0.069827 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.234659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208548580 3.2886279755 2 0.2091563702 5.6914343494 3 0.2326894283 6.3318014362 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.275632369948667 @@ 2 2 -104.187330857781390 @@ 2 3 -104.163797799637805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4431 % Double Excitation Contribution (+/-): 0.0261 % / 1.5309 % ||T1||/||T2|| : 7.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.739933 | | 2 1 | 2 2 | 33 | | -0.588288 | | 2 1 | 4 2 | 35 | | 0.220365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044132 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040382 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.044517 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041523 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.036773 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.029644 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.027677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5652 % Double Excitation Contribution (+/-): 0.0178 % / 2.4170 % ||T1||/||T2|| : 6.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.630105 | | 2 1 | 2 2 | 33 | | 0.619485 | | 2 1 | 3 2 | 34 | | 0.312210 | | 2 1 | 4 2 | 35 | | -0.286669 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.046487 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.045474 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.060271 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.051575 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.052356 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041236 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.031727 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.035292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6350 % Double Excitation Contribution (+/-): 0.0278 % / 2.3371 % ||T1||/||T2|| : 6.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.395211 | | 2 1 | 3 2 | 34 | | 0.877519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.061805 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.055663 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.055857 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.051815 | | 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.045353 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.036093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030757 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= 0.232689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120855 3.288639 2 0.209157 5.691448 3 0.232690 6.331812 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.163797412732833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4431 % Double Excitation Contribution (+/-): 0.0261 % / 1.5309 % ||T1||/||T2|| : 7.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.739932 | | 2 1 | 2 2 | 33 | | -0.588288 | | 2 1 | 4 2 | 35 | | 0.220365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044132 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040382 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.044517 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041523 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.036773 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.029644 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.027677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5652 % Double Excitation Contribution (+/-): 0.0178 % / 2.4170 % ||T1||/||T2|| : 6.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.630106 | | 2 1 | 2 2 | 33 | | 0.619483 | | 2 1 | 3 2 | 34 | | 0.312213 | | 2 1 | 4 2 | 35 | | -0.286669 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.046487 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.045474 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.060271 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.051575 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.052356 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041236 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.031727 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.035291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6350 % Double Excitation Contribution (+/-): 0.0278 % / 2.3371 % ||T1||/||T2|| : 6.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.395213 | | 2 1 | 3 2 | 34 | | 0.877518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.061805 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.055663 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.055857 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.051815 | | 2 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.045353 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.036093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030757 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= 0.209157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120860 3.288775 2 0.209163 5.691616 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.187324179289874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4431 % Double Excitation Contribution (+/-): 0.0261 % / 1.5308 % ||T1||/||T2|| : 7.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.739929 | | 2 1 | 2 2 | 33 | | -0.588292 | | 2 1 | 4 2 | 35 | | 0.220366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044132 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040382 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.044516 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041523 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.036773 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.029644 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.027677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5652 % Double Excitation Contribution (+/-): 0.0178 % / 2.4170 % ||T1||/||T2|| : 6.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.630112 | | 2 1 | 2 2 | 33 | | 0.619479 | | 2 1 | 3 2 | 34 | | 0.312211 | | 2 1 | 4 2 | 35 | | -0.286667 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.046487 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.045474 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.060272 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.051576 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.052357 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041236 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.031726 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.035291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031208 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120908 3.290067 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.275579480161142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4480 % Double Excitation Contribution (+/-): 0.0259 % / 1.5261 % ||T1||/||T2|| : 7.9644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.739958 | | 2 1 | 2 2 | 33 | | -0.588306 | | 2 1 | 4 2 | 35 | | 0.220361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026314 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044028 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040292 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.044468 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041463 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.036726 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.029575 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.027615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024916 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.251756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1431570363 3.8955011169 2 0.2207510048 6.0069404076 3 0.2486957745 6.7673562709 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.253330191687169 @@ 3 2 -104.175736223131921 @@ 3 3 -104.147791453494833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7659 % Double Excitation Contribution : 12.2341 % ||T1||/||T2|| : 2.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.814112 | | 3 1 | 2 2 | 33 | | -0.455617 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.126000 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.111806 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.137918 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.115381 | | 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.108080 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.080959 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.070889 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.083456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187367 Printed all double excitations greater than 0.069955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2079 % Double Excitation Contribution : 10.7921 % ||T1||/||T2|| : 2.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.464217 | | 3 1 | 2 2 | 33 | | 0.786880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113856 | | 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102742 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.076641 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.118129 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.117259 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.121477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188900 Printed all double excitations greater than 0.065703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9241 % Double Excitation Contribution : 10.0759 % ||T1||/||T2|| : 2.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.927439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086394 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.066012 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.077748 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.140488 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105410 | | 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.115997 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.071569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063485 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= 0.248696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143160 3.895575 2 0.220753 6.007004 3 0.248698 6.767428 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.147788817372870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7659 % Double Excitation Contribution : 12.2341 % ||T1||/||T2|| : 2.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.814114 | | 3 1 | 2 2 | 33 | | -0.455613 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.126000 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.111806 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.137919 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.115381 | | 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.108080 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.080958 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.070888 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.083456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187367 Printed all double excitations greater than 0.069955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2079 % Double Excitation Contribution : 10.7921 % ||T1||/||T2|| : 2.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.464215 | | 3 1 | 2 2 | 33 | | 0.786881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113857 | | 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102742 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.076641 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.118129 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.117259 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.121477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188900 Printed all double excitations greater than 0.065703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9241 % Double Excitation Contribution : 10.0759 % ||T1||/||T2|| : 2.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.927439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086394 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.066012 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.077748 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.140488 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.105410 | | 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.115997 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.071569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063485 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= 0.220753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143187 3.896309 2 0.220777 6.007640 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.175710524925336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7766 % Double Excitation Contribution : 12.2234 % ||T1||/||T2|| : 2.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.814183 | | 3 1 | 2 2 | 33 | | -0.455610 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.125925 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.111745 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.137876 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.115337 | | 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.108039 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.080905 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.070845 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.083431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187378 Printed all double excitations greater than 0.069924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2159 % Double Excitation Contribution : 10.7841 % ||T1||/||T2|| : 2.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.464208 | | 3 1 | 2 2 | 33 | | 0.786935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.113815 | | 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.102702 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.076613 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.118079 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.117208 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.121443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188908 Printed all double excitations greater than 0.065678 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143258 3.898246 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.253229318795491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8104 % Double Excitation Contribution : 12.1896 % ||T1||/||T2|| : 2.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.814365 | | 3 1 | 2 2 | 33 | | -0.455661 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.125715 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.111549 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.137749 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.115174 | | 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.107856 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.080748 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.070715 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.083342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187414 Printed all double excitations greater than 0.069827 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.234659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208548580 3.2886279755 2 0.2091563702 5.6914343494 3 0.2326894283 6.3318014362 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.275632369948681 @@ 3 2 -104.187330857781376 @@ 3 3 -104.163797799637720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4431 % Double Excitation Contribution (+/-): 0.0261 % / 1.5309 % ||T1||/||T2|| : 7.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.739933 | | 3 1 | 2 2 | 33 | | -0.588288 | | 3 1 | 4 2 | 35 | | 0.220365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044132 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040382 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.044517 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041523 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.036773 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.029644 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.027677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5652 % Double Excitation Contribution (+/-): 0.0178 % / 2.4170 % ||T1||/||T2|| : 6.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.630105 | | 3 1 | 2 2 | 33 | | 0.619485 | | 3 1 | 3 2 | 34 | | 0.312210 | | 3 1 | 4 2 | 35 | | -0.286669 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.046487 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.045474 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.060271 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.051575 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.052356 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041236 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.031727 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.035292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6350 % Double Excitation Contribution (+/-): 0.0278 % / 2.3371 % ||T1||/||T2|| : 6.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.395211 | | 3 1 | 3 2 | 34 | | 0.877519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.061805 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.055663 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.055857 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.051815 | | 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.045353 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.036093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030757 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= 0.232689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120855 3.288639 2 0.209157 5.691448 3 0.232690 6.331812 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.163797412732748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4431 % Double Excitation Contribution (+/-): 0.0261 % / 1.5309 % ||T1||/||T2|| : 7.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.739932 | | 3 1 | 2 2 | 33 | | -0.588288 | | 3 1 | 4 2 | 35 | | 0.220365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044132 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040382 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.044517 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041523 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.036773 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.029644 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.027677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5652 % Double Excitation Contribution (+/-): 0.0178 % / 2.4170 % ||T1||/||T2|| : 6.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.630106 | | 3 1 | 2 2 | 33 | | 0.619483 | | 3 1 | 3 2 | 34 | | 0.312213 | | 3 1 | 4 2 | 35 | | -0.286669 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.046487 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.045474 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.060271 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.051575 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.052356 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041236 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.031727 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.035291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6350 % Double Excitation Contribution (+/-): 0.0278 % / 2.3371 % ||T1||/||T2|| : 6.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.395213 | | 3 1 | 3 2 | 34 | | 0.877518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.061805 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.055663 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.055857 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.051815 | | 3 1 1 1 | 13 44 2 1 | 44 44 | (-) 5806 | 0.045353 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.036093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030757 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= 0.209157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120860 3.288775 2 0.209163 5.691616 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.187324179289845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4431 % Double Excitation Contribution (+/-): 0.0261 % / 1.5308 % ||T1||/||T2|| : 7.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.739929 | | 3 1 | 2 2 | 33 | | -0.588292 | | 3 1 | 4 2 | 35 | | 0.220366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026355 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044132 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040382 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.044516 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041523 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.036773 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.029644 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.027677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5652 % Double Excitation Contribution (+/-): 0.0178 % / 2.4170 % ||T1||/||T2|| : 6.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.630112 | | 3 1 | 2 2 | 33 | | 0.619479 | | 3 1 | 3 2 | 34 | | 0.312211 | | 3 1 | 4 2 | 35 | | -0.286667 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.046487 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.045474 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.060272 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.051576 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.052357 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041236 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.031726 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.035291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031208 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120908 3.290067 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.275579480161142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4480 % Double Excitation Contribution (+/-): 0.0259 % / 1.5261 % ||T1||/||T2|| : 7.9644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.739958 | | 3 1 | 2 2 | 33 | | -0.588306 | | 3 1 | 4 2 | 35 | | 0.220361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.026314 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044028 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040292 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.044468 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041463 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.036726 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.029575 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.027615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024916 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.465838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2385720603 6.4918759947 2 0.3774679890 10.2714264766 3 0.4593739232 12.5002003190 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.157915167676805 @@ 4 2 -104.019019238943102 @@ 4 3 -103.937113304825232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6385 % Double Excitation Contribution : 13.3615 % ||T1||/||T2|| : 2.5464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.916712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.088562 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.124514 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.112279 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.136126 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.116957 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.186160 Printed all double excitations greater than 0.073107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4277 % Double Excitation Contribution : 94.5723 % ||T1||/||T2|| : 0.2396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.126799 | | 4 1 | 2 2 | 18 | | 0.145871 | | 4 1 | 3 2 | 19 | | -0.122969 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.369156 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.376436 | | 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.201501 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.376436 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.349335 | | 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.201501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8218 Printed all single excitations greater than 0.046595 Printed all double excitations greater than 0.194497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1469 % Double Excitation Contribution : 38.8531 % ||T1||/||T2|| : 1.2545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.156907 | | 4 1 | 2 2 | 18 | | -0.743101 | | 4 1 | 3 2 | 19 | | 0.159274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.320884 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.158513 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.158516 | | 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | -0.138326 | | 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | -0.138325 | | 3 2 1 1 | 4 4 2 2 | 35 35 | 4591 | 0.125185 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.130553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9091 Printed all single excitations greater than 0.156393 Printed all double excitations greater than 0.124664 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= 0.459374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238578 6.492035 2 0.377507 10.272480 3 0.459391 12.500653 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.937096672891172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6391 % Double Excitation Contribution : 13.3609 % ||T1||/||T2|| : 2.5465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.916716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.088551 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.124518 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.112282 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.136131 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.116961 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.186160 Printed all double excitations greater than 0.073105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4311 % Double Excitation Contribution : 94.5689 % ||T1||/||T2|| : 0.2396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.126807 | | 4 1 | 2 2 | 18 | | 0.145960 | | 4 1 | 3 2 | 19 | | -0.122989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.369119 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.376418 | | 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.201495 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.376418 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.349350 | | 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.201495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8218 Printed all single excitations greater than 0.046610 Printed all double excitations greater than 0.194493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1438 % Double Excitation Contribution : 38.8562 % ||T1||/||T2|| : 1.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.156896 | | 4 1 | 2 2 | 18 | | -0.743086 | | 4 1 | 3 2 | 19 | | 0.159261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.320922 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.158552 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.158555 | | 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | -0.138308 | | 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | -0.138308 | | 3 2 1 1 | 4 4 2 2 | 35 35 | 4591 | 0.125179 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.130555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9091 Printed all single excitations greater than 0.156389 Printed all double excitations greater than 0.124669 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= 0.377507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238657 6.494177 2 0.377983 10.285438 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= 0.377983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238656 6.494165 2 0.377980 10.285365 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.018507016432807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6823 % Double Excitation Contribution : 13.3177 % ||T1||/||T2|| : 2.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.916956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.088316 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.124282 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.112071 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.136032 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.116808 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.186207 Printed all double excitations greater than 0.072987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4796 % Double Excitation Contribution : 94.5204 % ||T1||/||T2|| : 0.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.126990 | | 4 1 | 2 2 | 18 | | 0.146794 | | 4 1 | 3 2 | 19 | | -0.123713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.368651 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.376040 | | 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.201477 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.376040 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.349111 | | 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.201477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8214 Printed all single excitations greater than 0.046817 Printed all double excitations greater than 0.194443 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238783 6.497605 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238782 6.497602 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.157704733553473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7452 % Double Excitation Contribution : 13.2548 % ||T1||/||T2|| : 2.5582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.917298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.088019 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.123938 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.111762 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.135843 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.116563 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.186274 Printed all double excitations greater than 0.072814 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.461216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2386501121 6.4939998921 2 0.3696535777 10.0587855270 3 0.4573635158 12.4454943508 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.157837115880938 @@ 4 2 -104.026833650291977 @@ 4 3 -103.939123712223989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5748 % Double Excitation Contribution (+/-): 0.0237 % / 2.4016 % ||T1||/||T2|| : 6.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.970563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.064436 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.058132 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.068264 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.060536 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.056864 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.034837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0780 % Double Excitation Contribution (+/-): 0.0939 % / 99.8281 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.013462 | | 2 3 | 2 1 | 65 | | 0.012468 | | 3 2 | 1 1 | 33 | | 0.013462 | | 3 2 | 2 1 | 34 | | -0.012468 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.390799 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401884 | | 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.216140 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401884 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.380000 | | 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.216140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8451 Printed all single excitations greater than 0.005585 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2188 % Double Excitation Contribution (+/-): 0.0371 % / 17.7442 % ||T1||/||T2|| : 2.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.887010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 1 2 2 | 34 32 | (-) 4188 | 0.157630 | | 3 2 1 1 | 3 2 2 2 | 34 33 | (-) 4322 | -0.159483 | | 3 2 1 1 | 1 3 2 2 | 32 34 | (-) 4454 | -0.157629 | | 3 2 1 1 | 2 3 2 2 | 33 34 | (-) 4455 | 0.159488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.181349 Printed all double excitations greater than 0.084336 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= 0.457364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238651 6.494024 2 0.369677 10.059432 3 0.457368 12.445615 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.939119264553000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5748 % Double Excitation Contribution (+/-): 0.0237 % / 2.4016 % ||T1||/||T2|| : 6.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.970563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.064436 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.058132 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.068264 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.060536 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.056864 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.034837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0780 % Double Excitation Contribution (+/-): 0.0939 % / 99.8281 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.013462 | | 2 3 | 2 1 | 65 | | 0.012468 | | 3 2 | 1 1 | 33 | | 0.013462 | | 3 2 | 2 1 | 34 | | -0.012468 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.390799 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401884 | | 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.216140 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401884 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.380000 | | 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.216140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8451 Printed all single excitations greater than 0.005585 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2188 % Double Excitation Contribution (+/-): 0.0371 % / 17.7442 % ||T1||/||T2|| : 2.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.887009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 1 2 2 | 34 32 | (-) 4188 | 0.157630 | | 3 2 1 1 | 3 2 2 2 | 34 33 | (-) 4322 | -0.159483 | | 3 2 1 1 | 1 3 2 2 | 32 34 | (-) 4454 | -0.157629 | | 3 2 1 1 | 2 3 2 2 | 33 34 | (-) 4455 | 0.159488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.181349 Printed all double excitations greater than 0.084336 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= 0.369677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238707 6.495536 2 0.370203 10.073735 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238706 6.495533 2 0.370200 10.073652 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.026287326080023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5812 % Double Excitation Contribution (+/-): 0.0235 % / 2.3953 % ||T1||/||T2|| : 6.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.970597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.064314 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.058028 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.068202 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.060460 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.056798 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.034785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0788 % Double Excitation Contribution (+/-): 0.0940 % / 99.8272 % ||T1||/||T2|| : 0.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.013536 | | 2 3 | 2 1 | 65 | | 0.012520 | | 3 2 | 1 1 | 33 | | 0.013536 | | 3 2 | 2 1 | 34 | | -0.012520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.390457 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401594 | | 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.216172 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401594 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.379720 | | 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.216172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8446 Printed all single excitations greater than 0.005613 Printed all double excitations greater than 0.199921 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238802 6.498139 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.157685009133374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5966 % Double Excitation Contribution (+/-): 0.0235 % / 2.3799 % ||T1||/||T2|| : 6.3724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.970668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.064052 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.057793 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.068030 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.060267 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.056581 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.034647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031006 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.1451453148 Total MP2 energy: -104.3756773636 Total CC2 energy: -104.3776724060 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1326316 | 3.60909 | 29109.261 | 95.34 | | ^1A1 | 2 | 0.1923554 | 5.23426 | 42217.131 | 96.14 | | ^1A1 | 3 | 0.2174396 | 5.91683 | 47722.482 | 96.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1056312 | 2.87437 | 23183.378 | 99.60 | | ^3A1 | 2 | 0.1650726 | 4.49185 | 36229.249 | 99.39 | | ^3A1 | 3 | 0.2031531 | 5.52808 | 44586.958 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1520610 | 4.13779 | 33373.538 | 94.87 | | ^1B1 | 2 | 0.2274989 | 6.19056 | 49930.238 | 95.42 | | ^1B1 | 3 | 0.2561617 | 6.97052 | 56221.001 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1235075 | 3.36081 | 27106.770 | 99.53 | | ^3B1 | 2 | 0.2144255 | 5.83481 | 47060.947 | 99.06 | | ^3B1 | 3 | 0.2393036 | 6.51178 | 52521.075 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1520610 | 4.13779 | 33373.538 | 94.87 | | ^1B2 | 2 | 0.2274989 | 6.19056 | 49930.238 | 95.42 | | ^1B2 | 3 | 0.2561617 | 6.97052 | 56221.001 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1235075 | 3.36081 | 27106.770 | 99.53 | | ^3B2 | 2 | 0.2144255 | 5.83481 | 47060.947 | 99.06 | | ^3B2 | 3 | 0.2393036 | 6.51178 | 52521.075 | 99.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2491851 | 6.78067 | 54689.815 | 94.94 | | ^1A2 | 2 | 0.4724174 | 12.85513 | 103683.633 | 94.64 | | ^1A2 | 3 | 0.5294380 | 14.40674 | 116198.207 | 92.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2462325 | 6.70033 | 54041.788 | 99.34 | | ^3A2 | 2 | 0.4685935 | 12.75108 | 102844.385 | 99.29 | | ^3A2 | 3 | 0.5284524 | 14.37992 | 115981.885 | 99.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.2450408533 2 ^1A1 -104.1853170013 3 ^1A1 -104.1602327782 1 ^3A1 -104.2720411643 2 ^3A1 -104.2125997995 3 ^3A1 -104.1745192742 1 ^1B1 -104.2256113789 2 ^1B1 -104.1501734994 3 ^1B1 -104.1215106750 1 ^3B1 -104.2541648750 2 ^3B1 -104.1632469501 3 ^3B1 -104.1383687767 1 ^1B2 -104.2256113789 2 ^1B2 -104.1501734994 3 ^1B2 -104.1215106750 1 ^3B2 -104.2541648750 2 ^3B2 -104.1632469501 3 ^3B2 -104.1383687767 1 ^1A2 -104.1284872737 2 ^1A2 -103.9052550103 3 ^1A2 -103.8482344149 1 ^3A2 -104.1314399010 2 ^3A2 -103.9090789032 3 ^3A2 -103.8492200512 Total SCF energy: -104.1451453148 Total RSTAR energy: -104.3776724060 Total CCSD energy: -104.3911258130 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1286935 | 3.50193 | 28244.968 | 90.94 | | ^1A1 | 2 | 0.1882593 | 5.12280 | 41318.140 | 91.29 | | ^1A1 | 3 | 0.2145249 | 5.83752 | 47082.768 | 92.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1060968 | 2.88704 | 23285.550 | 99.06 | | ^3A1 | 2 | 0.1632751 | 4.44294 | 35834.750 | 98.51 | | ^3A1 | 3 | 0.2007319 | 5.46219 | 44055.563 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1463243 | 3.98169 | 32114.470 | 89.39 | | ^1B1 | 2 | 0.2234851 | 6.08134 | 49049.306 | 90.69 | | ^1B1 | 3 | 0.2517564 | 6.85064 | 55254.149 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1220689 | 3.32166 | 26791.033 | 98.69 | | ^3B1 | 2 | 0.2112943 | 5.74961 | 46373.738 | 97.91 | | ^3B1 | 3 | 0.2346591 | 6.38540 | 51501.715 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1463243 | 3.98169 | 32114.470 | 89.39 | | ^1B2 | 2 | 0.2234851 | 6.08134 | 49049.306 | 90.69 | | ^1B2 | 3 | 0.2517564 | 6.85064 | 55254.149 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1220689 | 3.32166 | 26791.033 | 98.69 | | ^3B2 | 2 | 0.2112943 | 5.74961 | 46373.738 | 97.91 | | ^3B2 | 3 | 0.2346591 | 6.38540 | 51501.715 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2416528 | 6.57571 | 53036.655 | 88.38 | | ^1A2 | 2 | 0.3958928 | 10.77279 | 86888.433 | 7.84 | | ^1A2 | 3 | 0.4658383 | 12.67610 | 102239.683 | 73.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2408814 | 6.55472 | 52867.356 | 97.95 | | ^3A2 | 2 | 0.3883332 | 10.56708 | 85229.284 | 0.10 | | ^3A2 | 3 | 0.4612156 | 12.55032 | 101225.128 | 96.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.2624322663 2 ^1A1 -104.2028665133 3 ^1A1 -104.1766009373 1 ^3A1 -104.2850290378 2 ^3A1 -104.2278506777 3 ^3A1 -104.1903938976 1 ^1B1 -104.2448015183 2 ^1B1 -104.1676407282 3 ^1B1 -104.1393693821 1 ^3B1 -104.2690568848 2 ^3B1 -104.1798315122 3 ^3B1 -104.1564667324 1 ^1B2 -104.2448015183 2 ^1B2 -104.1676407282 3 ^1B2 -104.1393693821 1 ^3B2 -104.2690568848 2 ^3B2 -104.1798315122 3 ^3B2 -104.1564667324 1 ^1A2 -104.1494730314 2 ^1A2 -103.9952329793 3 ^1A2 -103.9252875380 1 ^3A2 -104.1502444134 2 ^3A2 -104.0027926185 3 ^3A2 -103.9299101890 Total SCF energy: -104.1451453148 Total RSTAR energy: -104.3911258130 Total CC3 energy: -104.3964872280 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1260831 | 3.43090 | 27672.040 | 89.43 | | ^1A1 | 2 | 0.1853198 | 5.04281 | 40672.990 | 89.99 | | ^1A1 | 3 | 0.2120621 | 5.77050 | 46542.251 | 91.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1053527 | 2.86679 | 23122.252 | 98.89 | | ^3A1 | 2 | 0.1621526 | 4.41240 | 35588.392 | 98.23 | | ^3A1 | 3 | 0.1990378 | 5.41609 | 43683.746 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1432579 | 3.89825 | 31441.477 | 87.81 | | ^1B1 | 2 | 0.2207767 | 6.00764 | 48454.885 | 89.22 | | ^1B1 | 3 | 0.2486984 | 6.76743 | 54582.991 | 89.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1209077 | 3.29007 | 26536.183 | 98.45 | | ^3B1 | 2 | 0.2091630 | 5.69162 | 45905.983 | 97.57 | | ^3B1 | 3 | 0.2326898 | 6.33181 | 51069.511 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1432579 | 3.89825 | 31441.477 | 87.81 | | ^1B2 | 2 | 0.2207767 | 6.00764 | 48454.885 | 89.22 | | ^1B2 | 3 | 0.2486984 | 6.76743 | 54582.991 | 89.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1209077 | 3.29007 | 26536.183 | 98.45 | | ^3B2 | 2 | 0.2091630 | 5.69162 | 45905.983 | 97.57 | | ^3B2 | 3 | 0.2326898 | 6.33181 | 51069.511 | 97.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2387825 | 6.49760 | 52406.699 | 86.75 | | ^1A2 | 2 | 0.3779802 | 10.28536 | 82957.067 | 5.48 | | ^1A2 | 3 | 0.4593906 | 12.50065 | 100824.572 | 61.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2388022 | 6.49814 | 52411.028 | 97.60 | | ^3A2 | 2 | 0.3701999 | 10.07365 | 81249.486 | 0.08 | | ^3A2 | 3 | 0.4573680 | 12.44562 | 100380.664 | 82.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.2704041353 2 ^1A1 -104.2111674485 3 ^1A1 -104.1844251271 1 ^3A1 -104.2911344929 2 ^3A1 -104.2343345822 3 ^3A1 -104.1974494359 1 ^1B1 -104.2532293188 2 ^1B1 -104.1757105249 3 ^1B1 -104.1477888174 1 ^3B1 -104.2755794802 2 ^3B1 -104.1873241793 3 ^3B1 -104.1637974127 1 ^1B2 -104.2532293188 2 ^1B2 -104.1757105249 3 ^1B2 -104.1477888174 1 ^3B2 -104.2755794802 2 ^3B2 -104.1873241793 3 ^3B2 -104.1637974127 1 ^1A2 -104.1577047336 2 ^1A2 -104.0185070164 3 ^1A2 -103.9370966729 1 ^3A2 -104.1576850091 2 ^3A2 -104.0262873261 3 ^3A2 -103.9391192646 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 19315.510 4858.764 Date and time (Linux) : Wed Jan 22 22:23:37 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 22 minutes 3 seconds Total wall time used in DALTON: 1 hour 21 minutes 1 second Date and time (Linux) : Wed Jan 22 22:23:37 2020 Host name : nazare087.cluster