************************************************************************ *************** 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 12:20:39 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/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 0.69707688 Isotope 1 5 : 0.00000000 0.00000000 -1.20292312 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.046179 0.000000 1.000000 0.000000 IC 7.046179 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71723.84 MHz ( 2.392450 cm-1) @ Nuclear repulsion energy : 23.684210526316 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B 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 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B 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 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B 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 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B 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 0.25907633 0.65850632 2.19654064 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 4.31 seconds Total CPU time used in HERMIT: 4.64 seconds Total wall time used in HERMIT: 1.17 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 -26.386959 -7.730130 -1.783515 -0.784884 -0.366234 -0.133378 Huckel EWMO eigenvalues for symmetry : 2 -0.797607 -0.242293 Huckel EWMO eigenvalues for symmetry : 3 -0.797607 -0.242293 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 12:20:40 2020 Host name : nazare053.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 14 @ 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 7 | 5 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 14 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 1.17 seconds WALL time used in FORMSUP is 0.59 seconds @ 1 -123.719059070 2.88D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995315 @ MULPOP B 0.01; F -0.01; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.033476547 7.07D-01 -3.14D-01 5 1 1 0 Virial theorem: -V/T = 1.983761 @ MULPOP B -0.14; F 0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.053430657 2.01D-01 -2.00D-02 5 1 1 0 Virial theorem: -V/T = 1.992184 @ MULPOP B -0.21; F 0.21; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.055801900 7.62D-02 -2.37D-03 5 1 1 0 Virial theorem: -V/T = 1.989536 @ MULPOP B -0.18; F 0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.056137893 1.34D-02 -3.36D-04 5 1 1 0 Virial theorem: -V/T = 1.990359 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 6 -124.056161271 2.08D-03 -2.34D-05 5 1 1 0 Virial theorem: -V/T = 1.990279 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 7 -124.056161945 2.42D-04 -6.75D-07 5 1 1 0 Virial theorem: -V/T = 1.990292 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 8 -124.056161955 4.38D-05 -9.16D-09 5 1 1 0 Virial theorem: -V/T = 1.990291 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 9 -124.056161955 7.12D-06 -2.72D-10 5 1 1 0 Virial theorem: -V/T = 1.990291 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 10 -124.056161955 8.40D-07 -3.75D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.056161954925 8.40D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.43085290 -7.64646095 -1.85107117 -0.95846792 -0.37454818 0.10999066 0.16315241 0.35299375 0.37546576 0.46806278 0.56063707 0.63369017 0.93946049 1.05498105 1.19917314 1.20517997 1.26250291 1.41557800 1.46861801 2.00685088 2.05008916 2.25789265 2.41719822 2.47917465 2.78384887 2 B1 -0.86173796 0.10244532 0.26288087 0.44876888 0.64042168 0.76684328 1.22362463 1.22794470 1.49233079 1.52458607 2.08335174 2.53700469 2.95735526 3.34064364 3.81433662 3.94930000 4.08851083 4.68604369 4.89226958 5.07798471 5.43277920 3 B2 -0.86173796 0.10244532 0.26288087 0.44876888 0.64042168 0.76684328 1.22362463 1.22794470 1.49233079 1.52458607 2.08335174 2.53700469 2.95735526 3.34064364 3.81433662 3.94930000 4.08851083 4.68604369 4.89226958 5.07798471 5.43277920 4 A2 0.37546576 1.05498105 1.19917314 2.00685088 2.41719822 3.40881967 3.80443143 3.82545279 5.06676796 5.51888957 6.14769601 11.81316754 12.36154642 14.92420756 15.88092213 31.47324627 E(LUMO) : 0.10244532 au (symmetry 2) - E(HOMO) : -0.37454818 au (symmetry 1) ------------------------------------------ gap : 0.47699350 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.448 0.910 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.056161954925 @ Nuclear repulsion: 23.684210526316 @ Electronic energy: -147.740372481241 @ Final gradient norm: 0.000000839725 Date and time (Linux) : Wed Jan 22 12:20:41 2020 Host name : nazare053.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 B :s -0.0000 1.0018 -0.0267 0.0098 -0.0047 -0.0994 -0.1178 2 B :s 0.0001 0.0210 0.3977 -0.4876 0.6861 -0.5964 -0.7924 3 B :s -0.0019 -0.0091 0.0218 -0.1031 -0.1354 -3.5135 -3.8297 4 B :s 0.0007 -0.0026 -0.2260 0.3002 0.1510 2.7676 5.4013 5 B :s -0.0000 -0.0065 -0.1109 0.1631 0.3236 6.4819 5.7092 6 B :pz 0.0005 0.0388 0.4320 -0.5226 -0.6197 0.2375 0.1146 7 B :pz -0.0018 -0.0257 -0.0435 -0.0224 -0.0022 0.1250 -0.5875 8 B :pz 0.0003 -0.0175 -0.2027 0.2693 0.0839 -2.1901 3.1585 9 B :pz -0.0001 -0.0100 -0.1088 0.1386 0.0950 1.0007 -1.5303 10 B :dxx 0.0000 -0.0013 -0.0099 0.0115 0.0094 0.1386 0.1622 11 B :dyy 0.0000 -0.0013 -0.0099 0.0115 0.0094 0.1386 0.1622 12 B :dzz -0.0000 0.0006 0.0204 -0.0228 -0.0071 0.1240 0.1721 13 B :dxx -0.0001 -0.0020 0.0026 -0.0125 -0.0240 -1.0997 -1.3367 14 B :dyy -0.0001 -0.0020 0.0026 -0.0125 -0.0240 -1.0997 -1.3367 15 B :dzz -0.0002 -0.0065 0.0039 -0.0328 -0.0408 -1.2433 -1.3076 16 B :dxx -0.0000 -0.0003 -0.0010 -0.0046 -0.0211 -1.2025 -1.2174 17 B :dyy -0.0000 -0.0003 -0.0010 -0.0046 -0.0211 -1.2025 -1.2174 18 B :dzz 0.0001 -0.0003 0.0028 -0.0064 -0.0425 -1.3149 -1.2164 19 B :fxxz 0.0000 0.0002 -0.0028 0.0053 0.0025 0.0162 -0.0216 20 B :fyyz 0.0000 0.0002 -0.0028 0.0053 0.0025 0.0162 -0.0216 21 B :fzzz 0.0001 0.0010 0.0074 -0.0071 -0.0020 0.0035 -0.0195 22 B :fxxz -0.0000 -0.0002 -0.0008 -0.0047 0.0020 0.1599 -0.2919 23 B :fyyz -0.0000 -0.0002 -0.0008 -0.0047 0.0020 0.1599 -0.2919 24 B :fzzz -0.0000 -0.0007 0.0032 -0.0095 -0.0006 0.1450 -0.3084 25 B :g500 0.0000 -0.0000 -0.0008 0.0011 0.0016 0.0445 0.0556 26 B :g500 0.0000 -0.0000 -0.0016 0.0021 0.0031 0.0890 0.1113 27 B :g500 -0.0000 0.0000 -0.0004 0.0016 0.0025 0.0952 0.1093 28 B :g500 0.0000 -0.0000 -0.0008 0.0011 0.0016 0.0445 0.0556 29 B :g500 -0.0000 0.0000 -0.0004 0.0016 0.0025 0.0952 0.1093 30 B :g500 -0.0000 0.0002 0.0027 -0.0021 -0.0001 0.0485 0.0522 31 F :s 1.0018 -0.0010 -0.0104 0.0001 -0.0000 0.0052 0.0007 32 F :s 0.0084 0.0081 0.9071 0.2568 -0.1209 -0.0984 0.0906 33 F :s 0.0004 0.0026 0.0152 -0.0071 -0.0132 -0.1244 0.0296 34 F :s -0.0019 -0.0013 -0.0877 0.1333 0.0293 -0.0063 0.1652 35 F :s -0.0043 -0.0009 -0.0782 0.1268 0.0381 1.5469 -0.5941 36 F :pz -0.0053 -0.0080 -0.1903 0.9350 0.1197 -0.0988 -0.0096 37 F :pz 0.0033 0.0042 0.0020 0.0075 0.0048 -0.0103 0.0622 38 F :pz -0.0009 -0.0197 0.0444 -0.1428 -0.0381 -0.0290 -0.2943 39 F :pz 0.0013 0.0010 0.0319 -0.0821 -0.0208 -0.4805 0.3249 45 F :dzz 0.0006 0.0004 0.0029 -0.0074 -0.0029 -0.0140 0.0069 46 F :dxx 0.0004 0.0018 0.0047 0.0072 -0.0034 -0.1055 0.0555 47 F :dyy 0.0004 0.0018 0.0047 0.0072 -0.0034 -0.1055 0.0555 48 F :dzz 0.0009 0.0039 0.0086 0.0106 -0.0006 -0.0487 0.0191 52 F :fxxz 0.0002 0.0023 0.0008 0.0052 0.0002 -0.0066 0.0331 53 F :fyyz 0.0002 0.0023 0.0008 0.0052 0.0002 -0.0066 0.0331 54 F :fzzz 0.0002 0.0017 -0.0015 0.0068 0.0013 -0.0142 0.0357 Orbital 8 9 10 11 12 13 14 1 B :s -0.1567 -0.0000 0.1190 -0.2899 0.0378 -0.2975 -0.0000 2 B :s -0.5218 -0.0000 0.3322 -0.7967 0.1854 -1.5452 -0.0000 3 B :s -4.2549 -0.0000 5.2624 -10.1045 1.9765 -10.1337 -0.0000 4 B :s 14.5043 0.0000 1.3924 21.2363 5.2019 24.1787 0.0000 5 B :s 3.3489 0.0000 -6.9358 7.3240 -1.5248 4.6930 0.0000 6 B :pz -0.0541 0.0000 0.0774 -0.4984 0.2978 0.7233 -0.0000 7 B :pz 2.3359 0.0000 0.2698 -0.7679 4.1330 2.7911 0.0000 8 B :pz -1.2546 -0.0000 8.7369 7.7711 -7.1276 -6.0693 -0.0000 9 B :pz 0.4331 0.0000 -1.1219 -1.1757 -0.3174 0.6628 0.0000 10 B :dxx 0.2141 0.1323 -0.1724 0.4529 0.0344 0.4351 0.3201 11 B :dyy 0.2141 -0.1323 -0.1724 0.4529 0.0344 0.4351 -0.3201 12 B :dzz 0.1709 -0.0000 -0.1773 0.3680 -0.2700 0.2341 -0.0000 13 B :dxx -1.8133 -0.7579 1.3675 -3.5983 -0.2812 -3.3781 -2.2200 14 B :dyy -1.8133 0.7579 1.3675 -3.5983 -0.2812 -3.3781 2.2200 15 B :dzz -0.4834 0.0000 2.3958 -2.9487 2.7231 -2.3738 0.0000 16 B :dxx -1.5269 0.6623 1.4049 -2.4677 0.4137 -2.0125 0.5410 17 B :dyy -1.5269 -0.6623 1.4049 -2.4677 0.4137 -2.0125 -0.5410 18 B :dzz -0.1177 -0.0000 2.9010 -2.3078 -0.9774 -0.9510 -0.0000 19 B :fxxz 0.0064 -0.0009 -0.0428 -0.0404 0.0021 0.0783 0.0170 20 B :fyyz 0.0064 0.0009 -0.0428 -0.0404 0.0021 0.0783 -0.0170 21 B :fzzz 0.0489 0.0000 0.0086 -0.0364 0.0431 0.0692 0.0000 22 B :fxxz 0.5387 0.0187 -0.3774 -0.5178 1.1574 1.1801 -0.1942 23 B :fyyz 0.5387 -0.0187 -0.3774 -0.5178 1.1574 1.1801 0.1942 24 B :fzzz 0.7896 0.0000 -0.1915 -0.5165 1.2336 1.4397 0.0000 25 B :g500 0.0761 0.0633 -0.0525 0.1530 0.0301 0.1390 0.1697 26 B :g500 0.1521 0.0000 -0.1050 0.3060 0.0602 0.2780 0.0000 27 B :g500 0.0814 0.0648 -0.1579 0.2580 -0.1379 0.2074 0.1631 28 B :g500 0.0761 -0.0633 -0.0525 0.1530 0.0301 0.1390 -0.1697 29 B :g500 0.0814 -0.0648 -0.1579 0.2580 -0.1379 0.2074 -0.1631 30 B :g500 0.0264 -0.0000 -0.0853 0.1037 -0.1675 0.0886 -0.0000 31 F :s -0.0262 0.0000 -0.0490 -0.0117 0.0182 -0.0325 0.0000 32 F :s -0.0772 -0.0000 -0.4518 -0.2032 0.0074 -0.1878 -0.0000 33 F :s 0.4392 -0.0000 0.7638 0.2133 -0.0650 0.3532 -0.0000 34 F :s -0.0987 -0.0000 0.3376 0.6010 -0.7120 0.4917 -0.0000 35 F :s -10.3845 0.0000 -13.9492 -6.0173 -4.8261 -10.4729 0.0000 36 F :pz -0.1742 -0.0000 -0.0901 0.0940 -0.0666 0.3766 0.0000 37 F :pz -0.1107 -0.0000 -0.0474 0.1242 0.0101 -0.2527 -0.0000 38 F :pz 0.9698 0.0000 0.7116 -0.5104 0.1504 1.4117 0.0000 39 F :pz 2.6139 0.0000 2.6811 1.9705 5.0717 1.4224 -0.0000 40 F :dxx 0.0115 0.0010 0.0196 0.0042 -0.0045 0.0117 -0.0051 41 F :dyy 0.0115 -0.0010 0.0196 0.0042 -0.0045 0.0117 0.0051 42 F :dzz 0.0059 -0.0000 0.0105 0.0019 -0.0107 0.0093 -0.0000 43 F :dxx 0.0256 0.0030 0.0507 0.0141 -0.0150 0.0265 -0.0069 44 F :dyy 0.0256 -0.0030 0.0507 0.0141 -0.0150 0.0265 0.0069 45 F :dzz 0.0521 -0.0000 0.0788 0.0294 0.0218 0.0201 -0.0000 46 F :dxx 0.3633 0.0082 0.7177 0.2934 -0.1303 0.3326 -0.0374 47 F :dyy 0.3633 -0.0082 0.7177 0.2934 -0.1303 0.3326 0.0374 48 F :dzz 0.2217 -0.0000 0.4918 0.1669 -0.4301 0.4700 -0.0000 52 F :fxxz -0.0591 0.0015 -0.0224 0.0603 0.0071 -0.1395 0.0005 53 F :fyyz -0.0591 -0.0015 -0.0224 0.0603 0.0071 -0.1395 -0.0005 54 F :fzzz -0.0334 -0.0000 0.0062 0.0777 0.0657 -0.1446 -0.0000 56 F :g500 0.0109 -0.0000 0.0168 0.0031 0.0005 0.0092 -0.0000 57 F :g500 0.0057 0.0002 0.0116 0.0053 -0.0059 0.0060 -0.0012 59 F :g500 0.0057 -0.0002 0.0116 0.0053 -0.0059 0.0060 0.0012 Orbital 15 10 B :dxx -0.1550 11 B :dyy 0.1550 13 B :dxx 1.0617 14 B :dyy -1.0617 16 B :dxx -0.2236 17 B :dyy 0.2236 19 B :fxxz 0.0482 20 B :fyyz -0.0482 22 B :fxxz -0.4845 23 B :fyyz 0.4845 25 B :g500 -0.0792 27 B :g500 -0.1027 28 B :g500 0.0792 29 B :g500 0.1027 46 F :dxx 0.0137 47 F :dyy -0.0137 52 F :fxxz -0.0208 53 F :fyyz 0.0208 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3815 -0.3405 -0.6366 0.0207 -1.1389 -0.8173 0.0000 2 B :px 0.0042 -0.4487 0.9325 -0.7110 -2.0772 -1.3738 -0.0000 3 B :px 0.1768 2.0648 -4.4379 3.9824 7.5437 8.3766 0.0000 4 B :px 0.0873 -1.2868 1.4993 -0.5648 -1.0530 -0.2835 -0.0000 5 B :dxz -0.0228 0.0091 0.0898 0.2894 -0.0372 -0.1542 -0.0000 6 B :dxz -0.0579 -0.0474 -0.4452 -1.6152 -0.4187 1.7195 0.0000 7 B :dxz -0.0041 -0.0099 0.3173 1.8311 -0.9653 1.2398 0.0000 8 B :fxxx 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 0.0264 9 B :fxyy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 -0.0793 10 B :fxzz -0.0101 -0.0157 0.0304 -0.0050 -0.0980 0.0351 -0.0000 11 B :fxxx -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 -0.2178 12 B :fxyy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 0.6533 13 B :fxzz -0.0156 -0.2240 0.4485 -0.2519 -1.0991 -0.4100 -0.0000 14 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 -0.0037 15 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 0.0110 16 B :g500 -0.0010 0.0006 0.0442 0.1512 -0.0228 -0.0694 -0.0000 17 F :px -0.9154 0.2484 0.2304 -0.3125 -0.0038 0.3207 -0.0000 18 F :px -0.0072 -0.0019 0.0467 -0.0685 0.1173 -0.4992 0.0000 19 F :px 0.0478 0.0142 -0.2180 0.1828 -0.4916 2.2112 0.0000 20 F :px 0.0447 0.1579 0.2078 -1.0171 2.0392 -3.9243 -0.0000 22 F :dxz 0.0079 0.0026 0.0055 -0.0043 0.0238 -0.0098 -0.0000 23 F :dxz 0.0075 -0.0221 0.0555 0.1033 -0.2499 0.3886 -0.0000 24 F :fxxx -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 -0.0005 25 F :fxyy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 0.0016 26 F :fxzz -0.0014 0.0003 0.0009 0.0011 0.0024 -0.0103 -0.0000 27 F :fxxx -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 0.0009 28 F :fxyy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 -0.0027 29 F :fxzz -0.0062 0.0049 0.0144 -0.0412 0.1050 -0.2948 -0.0000 Orbital 8 9 10 11 1 B :px 0.1253 -0.3727 -0.9148 -0.5544 2 B :px -0.1830 1.9585 1.7909 -0.2788 3 B :px -1.2295 -3.5646 -9.4914 -2.7213 4 B :px -0.1162 0.5810 1.1141 0.1035 5 B :dxz -0.7423 -0.3826 0.0338 0.5001 6 B :dxz 4.2035 4.3659 -0.6971 -3.7339 7 B :dxz -1.7159 0.6242 -0.3247 -0.5282 8 B :fxxx -0.0001 0.0400 0.0567 0.0228 9 B :fxyy -0.0001 0.0400 0.0567 0.0228 10 B :fxzz -0.0789 0.1613 0.0780 -0.1605 11 B :fxxx 0.1037 0.4724 1.4195 0.2915 12 B :fxyy 0.1037 0.4724 1.4195 0.2915 13 B :fxzz -0.4585 2.2632 0.7992 -0.1941 14 B :g500 -0.3406 -0.2617 0.0351 0.3162 15 B :g500 -0.3406 -0.2617 0.0351 0.3162 16 B :g500 -0.4150 -0.1039 0.0111 0.2067 17 F :px -0.3498 -0.4279 0.0662 0.5603 18 F :px 0.1398 1.4322 -0.3670 1.1501 19 F :px -0.4330 -6.5646 1.6666 -4.6425 20 F :px 2.0130 -1.8637 0.5892 2.9305 21 F :dxz -0.0078 -0.0008 0.0089 -0.0185 22 F :dxz -0.0024 -0.0176 0.0198 -0.0557 23 F :dxz -0.5534 1.0015 -0.0019 -1.4802 24 F :fxxx 0.0058 0.0078 -0.0031 0.0278 25 F :fxyy 0.0058 0.0078 -0.0031 0.0278 26 F :fxzz -0.0017 0.0129 -0.0063 0.0217 27 F :fxxx 0.0709 0.5438 -0.1465 0.5582 28 F :fxyy 0.0709 0.5438 -0.1465 0.5582 29 F :fxzz 0.1266 0.4370 -0.1445 0.6711 30 F :g500 -0.0027 -0.0016 -0.0008 0.0106 31 F :g500 -0.0027 -0.0016 -0.0008 0.0106 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3815 -0.3405 -0.6366 0.0207 -1.1389 -0.8173 -0.0000 2 B :py 0.0042 -0.4487 0.9325 -0.7110 -2.0772 -1.3738 0.0000 3 B :py 0.1768 2.0648 -4.4379 3.9824 7.5437 8.3766 0.0000 4 B :py 0.0873 -1.2868 1.4993 -0.5648 -1.0530 -0.2835 0.0000 5 B :dyz -0.0228 0.0091 0.0898 0.2894 -0.0372 -0.1542 0.0000 6 B :dyz -0.0579 -0.0474 -0.4452 -1.6152 -0.4187 1.7195 -0.0000 7 B :dyz -0.0041 -0.0099 0.3173 1.8311 -0.9653 1.2398 0.0000 8 B :fxxy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 -0.0793 9 B :fyyy 0.0011 -0.0124 0.0205 -0.0150 -0.0404 -0.0367 0.0264 10 B :fyzz -0.0101 -0.0157 0.0304 -0.0050 -0.0980 0.0351 0.0000 11 B :fxxy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 0.6533 12 B :fyyy -0.0049 -0.2144 0.4179 -0.3623 -0.8735 -0.7355 -0.2178 13 B :fyzz -0.0156 -0.2240 0.4485 -0.2519 -1.0991 -0.4100 0.0000 14 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 0.0110 15 B :g500 0.0024 0.0035 0.0392 0.1369 0.0158 -0.1199 -0.0037 16 B :g500 -0.0010 0.0006 0.0442 0.1512 -0.0228 -0.0694 0.0000 17 F :py -0.9154 0.2484 0.2304 -0.3125 -0.0038 0.3207 0.0000 18 F :py -0.0072 -0.0019 0.0467 -0.0685 0.1173 -0.4992 0.0000 19 F :py 0.0478 0.0142 -0.2180 0.1828 -0.4916 2.2112 0.0000 20 F :py 0.0447 0.1579 0.2078 -1.0171 2.0392 -3.9243 -0.0000 22 F :dyz 0.0079 0.0026 0.0055 -0.0043 0.0238 -0.0098 0.0000 23 F :dyz 0.0075 -0.0221 0.0555 0.1033 -0.2499 0.3886 0.0000 24 F :fxxy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 0.0016 25 F :fyyy -0.0002 0.0004 0.0008 -0.0013 0.0060 -0.0133 -0.0005 26 F :fyzz -0.0014 0.0003 0.0009 0.0011 0.0024 -0.0103 -0.0000 27 F :fxxy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 -0.0027 28 F :fyyy -0.0037 0.0014 0.0219 -0.0262 0.0726 -0.2485 0.0009 29 F :fyzz -0.0062 0.0049 0.0144 -0.0412 0.1050 -0.2948 0.0000 Orbital 8 9 10 11 1 B :py 0.1253 -0.3727 -0.9148 -0.5544 2 B :py -0.1830 1.9585 1.7909 -0.2788 3 B :py -1.2295 -3.5646 -9.4914 -2.7213 4 B :py -0.1162 0.5810 1.1141 0.1035 5 B :dyz -0.7423 -0.3826 0.0338 0.5001 6 B :dyz 4.2035 4.3659 -0.6971 -3.7339 7 B :dyz -1.7159 0.6242 -0.3247 -0.5282 8 B :fxxy -0.0001 0.0400 0.0567 0.0228 9 B :fyyy -0.0001 0.0400 0.0567 0.0228 10 B :fyzz -0.0789 0.1613 0.0780 -0.1605 11 B :fxxy 0.1037 0.4724 1.4195 0.2915 12 B :fyyy 0.1037 0.4724 1.4195 0.2915 13 B :fyzz -0.4585 2.2632 0.7992 -0.1941 14 B :g500 -0.3406 -0.2617 0.0351 0.3162 15 B :g500 -0.3406 -0.2617 0.0351 0.3162 16 B :g500 -0.4150 -0.1039 0.0111 0.2067 17 F :py -0.3498 -0.4279 0.0662 0.5603 18 F :py 0.1398 1.4322 -0.3670 1.1501 19 F :py -0.4330 -6.5646 1.6666 -4.6425 20 F :py 2.0130 -1.8637 0.5892 2.9305 21 F :dyz -0.0078 -0.0008 0.0089 -0.0185 22 F :dyz -0.0024 -0.0176 0.0198 -0.0557 23 F :dyz -0.5534 1.0015 -0.0019 -1.4802 24 F :fxxy 0.0058 0.0078 -0.0031 0.0278 25 F :fyyy 0.0058 0.0078 -0.0031 0.0278 26 F :fyzz -0.0017 0.0129 -0.0063 0.0217 27 F :fxxy 0.0709 0.5438 -0.1465 0.5582 28 F :fyyy 0.0709 0.5438 -0.1465 0.5582 29 F :fyzz 0.1266 0.4370 -0.1445 0.6711 30 F :g500 -0.0027 -0.0016 -0.0008 0.0106 31 F :g500 -0.0027 -0.0016 -0.0008 0.0106 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2646 -0.6401 -0.3099 -0.2739 1.5854 0.0000 -0.0537 2 B :dxy -1.5158 4.4399 2.1234 1.8512 -6.9009 0.0000 0.0144 3 B :dxy 1.3246 -1.0820 -0.4471 -0.1025 0.8520 0.0000 -0.0334 4 B :fxyz -0.0017 -0.0341 0.0964 -0.0069 0.0558 0.0000 0.7248 5 B :fxyz 0.0375 0.3883 -0.9691 0.9072 0.0314 -0.0000 -0.7095 6 B :g500 0.1266 -0.3395 -0.1584 -0.1326 0.7213 -0.2886 0.0600 7 B :g500 0.1266 -0.3395 -0.1584 -0.1326 0.7213 0.2886 0.0600 8 B :g500 0.1296 -0.3261 -0.2054 -0.0615 0.7395 -0.0000 -0.6366 9 F :dxy 0.0020 0.0102 -0.0087 0.0008 0.0032 0.0000 0.0115 10 F :dxy 0.0060 0.0138 -0.0029 -0.1373 0.0047 -0.0000 0.0127 11 F :dxy 0.0163 0.0749 0.0273 -1.5454 -0.1271 -0.0000 0.6270 12 F :fxyz -0.0009 -0.0028 0.0071 -0.0067 -0.0043 -0.0000 0.0260 13 F :fxyz 0.0031 -0.0009 -0.0416 0.0452 -0.0010 0.0000 -0.2989 14 F :g500 0.0001 0.0011 -0.0012 0.0296 0.0028 -0.0007 0.0084 15 F :g500 0.0001 0.0011 -0.0012 0.0296 0.0028 0.0007 0.0084 16 F :g500 0.0003 0.0023 -0.0037 0.0241 0.0033 0.0000 0.0190 Orbital 8 9 10 1 B :dxy -0.1779 0.3424 0.0259 2 B :dxy 1.1145 5.3478 -1.3647 3 B :dxy -0.0354 -0.5043 0.0530 4 B :fxyz 0.6950 -0.0650 0.1317 5 B :fxyz 0.1372 -0.0527 -0.3918 6 B :g500 -0.1900 -0.6824 0.1295 7 B :g500 -0.1900 -0.6824 0.1295 8 B :g500 0.5549 -0.7180 0.1320 9 F :dxy 0.0284 -0.0233 -0.2407 10 F :dxy 0.0298 -0.0150 0.0290 11 F :dxy -0.9850 0.1987 1.0788 12 F :fxyz -0.0000 0.0056 0.0200 13 F :fxyz -0.0771 -0.1087 -0.2604 14 F :g500 0.0234 -0.0158 -0.1519 15 F :g500 0.0234 -0.0158 -0.1519 16 F :g500 -0.0109 -0.0051 -0.1555 Total CPU time used in SIRIUS : 2.55 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 12:20:41 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4309 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6465 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 : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.3988966931106006 Iter. 1: Coupled cluster CC2 energy : -124.3988028068200293 Iter. 2: Coupled cluster CC2 energy : -124.4013945012408300 Iter. 3: Coupled cluster CC2 energy : -124.4019125097090068 Iter. 4: Coupled cluster CC2 energy : -124.4018379341483467 Iter. 5: Coupled cluster CC2 energy : -124.4018353688637291 Iter. 6: Coupled cluster CC2 energy : -124.4018399849985030 Iter. 7: Coupled cluster CC2 energy : -124.4018399927544607 CC2 energy converged to within 0.10D-07 is -124.401839992754 Final 2-norm of the CC vector function: 1.98794833D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0561619549 Total MP2 energy: -124.3988966931 Total CC2 energy: -124.4018399928 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010655305 8.1924098222 2 0.3486659687 9.4876836348 3 0.5017280150 13.6527137848 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.100774462276547 @@ 1 2 -124.053174024070671 @@ 1 3 -123.900111977762791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2459 % Double Excitation Contribution : 2.7541 % ||T1||/||T2|| : 5.9422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.956406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082748 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.039002 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.040789 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.050803 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.035928 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.035928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5423 % Double Excitation Contribution : 2.4577 % ||T1||/||T2|| : 6.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.210572 | | 1 1 | 2 3 | 112 | | 0.957637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068586 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.076012 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.039241 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1435 % Double Excitation Contribution : 2.8565 % ||T1||/||T2|| : 5.8316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.971350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048773 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.062116 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.040870 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.042114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197123 Printed all double excitations greater than 0.033803 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2719843039 7.4010693922 2 0.3154814256 8.5846862840 3 0.4652817825 12.6609613491 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.129855688863969 @@ 1 2 -124.086358567121664 @@ 1 3 -123.936558210268728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4657 % Double Excitation Contribution (+/-): 0.1040 % / 0.4303 % ||T1||/||T2|| : 13.6440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948173 | | 1 1 | 3 3 | 113 | | -0.217130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023979 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020755 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018984 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017621 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015846 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5579 % Double Excitation Contribution (+/-): 0.0581 % / 0.3840 % ||T1||/||T2|| : 15.0070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.966655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031610 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.016047 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015631 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.013298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.1149 % / 0.5429 % ||T1||/||T2|| : 12.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.241837 | | 1 1 | 3 3 | 113 | | 0.937474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.016873 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.039511 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.018781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016220 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2627274538 7.1491776866 2 0.3837091219 10.4412563399 3 0.5644924992 15.3606222803 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.139112539001900 @@ 2 2 -124.018130870890872 @@ 2 3 -123.837347493520952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9045 % Double Excitation Contribution : 3.0955 % ||T1||/||T2|| : 5.5951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.933150 | | 2 1 | 2 3 | 64 | | 0.295470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070542 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.048419 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.053485 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.036479 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.036479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1855 % Double Excitation Contribution : 2.8145 % ||T1||/||T2|| : 5.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.296244 | | 2 1 | 2 3 | 64 | | 0.915907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074891 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.067956 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.037156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3175 % Double Excitation Contribution : 3.6825 % ||T1||/||T2|| : 5.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.967531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.062038 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.039236 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.066126 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059399 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.048208 | | 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.039951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038379 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664990421 4.5306694045 2 0.3545991613 9.6491340199 3 0.5583368141 15.1931175684 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.235340950680737 @@ 2 2 -124.047240831408317 @@ 2 3 -123.843503178605374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6909 % Double Excitation Contribution (+/-): 0.0591 % / 0.2500 % ||T1||/||T2|| : 17.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.787339 | | 2 1 | 2 3 | 64 | | 0.597869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016218 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.013383 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.011844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199691 Printed all double excitations greater than 0.011119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3917 % Double Excitation Contribution (+/-): 0.0832 % / 0.5251 % ||T1||/||T2|| : 12.7823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.603572 | | 2 1 | 2 3 | 64 | | 0.767214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019303 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018908 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016705 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028011 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.019982 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4060 % Double Excitation Contribution (+/-): 0.0951 % / 0.4989 % ||T1||/||T2|| : 12.9365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.980451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027612 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.023936 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017558 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.017111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2627274538 7.1491776866 2 0.3837091219 10.4412563399 3 0.5644924992 15.3606222803 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.139112539001928 @@ 3 2 -124.018130870891113 @@ 3 3 -123.837347493520966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9045 % Double Excitation Contribution : 3.0955 % ||T1||/||T2|| : 5.5951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.933150 | | 3 1 | 2 3 | 64 | | 0.295470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070542 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.048419 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.053485 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.036479 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.036479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1855 % Double Excitation Contribution : 2.8145 % ||T1||/||T2|| : 5.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.296244 | | 3 1 | 2 3 | 64 | | 0.915907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074891 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.067956 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.037156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3175 % Double Excitation Contribution : 3.6825 % ||T1||/||T2|| : 5.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.967531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.062038 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.039236 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.066126 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059399 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.048208 | | 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.039951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038379 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664990421 4.5306694045 2 0.3545991613 9.6491340199 3 0.5583368141 15.1931175684 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.235340950680737 @@ 3 2 -124.047240831408530 @@ 3 3 -123.843503178605360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6909 % Double Excitation Contribution (+/-): 0.0591 % / 0.2500 % ||T1||/||T2|| : 17.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.787339 | | 3 1 | 2 3 | 64 | | 0.597869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016218 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.013383 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.011844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199691 Printed all double excitations greater than 0.011119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3917 % Double Excitation Contribution (+/-): 0.0832 % / 0.5251 % ||T1||/||T2|| : 12.7823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.603572 | | 3 1 | 2 3 | 64 | | 0.767214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019303 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018908 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016705 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028011 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.019982 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4060 % Double Excitation Contribution (+/-): 0.0951 % / 0.4989 % ||T1||/||T2|| : 12.9365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.980451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027612 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.023936 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017558 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.017111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015414 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4902799834 13.3411970000 2 0.6092769792 16.5792699716 3 0.6107481734 16.6193032026 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.911560009308829 @@ 4 2 -123.792563013544338 @@ 4 3 -123.791091819329338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8182 % Double Excitation Contribution : 4.1818 % ||T1||/||T2|| : 4.7868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.975633 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.096540 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052466 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052468 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.043830 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.074431 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.047657 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.060327 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4382 % Double Excitation Contribution : 4.5618 % ||T1||/||T2|| : 4.5740 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 | 80 | | 0.573690 | | 2 3 | 2 1 | 81 | | 0.358513 | | 3 2 | 1 1 | 49 | | -0.573729 | | 3 2 | 2 1 | 50 | | -0.358528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.009537 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.009543 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.008983 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016255 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014129 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.008983 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.016254 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.014128 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.016255 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.014129 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.008982 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016254 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014129 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.008982 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.011514 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.010895 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013921 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.010167 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008586 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.010020 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.017185 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.009920 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.010773 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.015523 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.010411 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.012152 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011513 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.010894 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.013918 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.010167 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.008586 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010019 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.017184 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.009919 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.010772 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.008586 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013636 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015161 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.011923 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.019780 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.010772 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.014599 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.038399 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.031153 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.030739 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.025585 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.014100 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.012380 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.010424 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.020297 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.022692 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015193 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014841 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013635 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015159 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.011922 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.019778 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.010771 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.014598 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.038396 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.030264 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027854 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022216 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.013403 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | -0.010545 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.008586 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.038399 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.030266 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027857 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022218 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.013404 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | 0.010545 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021184 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.022692 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013669 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012875 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.038396 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.031151 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.030736 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025582 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.014099 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.012380 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.015522 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.010411 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.012151 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.010424 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021183 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.022691 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013669 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012875 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.020296 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.022692 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015193 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.008543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9021 % Double Excitation Contribution : 5.0979 % ||T1||/||T2|| : 4.3146 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 | 80 | | 0.575833 | | 2 3 | 2 1 | 81 | | 0.354273 | | 3 2 | 1 1 | 49 | | 0.575740 | | 3 2 | 2 1 | 50 | | 0.354204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.009693 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.033620 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.024330 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.024334 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.016326 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016207 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.014107 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.012799 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.012035 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.012796 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.012033 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016210 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014110 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.011613 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.010973 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.014217 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.010203 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010037 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.017474 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.009981 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.010902 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.015445 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.010346 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.012068 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011615 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.010975 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.014220 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.010205 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.010039 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.017477 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.009983 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.010903 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.013768 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.015298 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.012040 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.019941 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | 0.010859 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.014716 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.044529 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.034569 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.031793 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.026179 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | 0.014363 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012510 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.010341 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.024535 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.024967 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.015686 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.015033 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013770 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015301 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.012042 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.019944 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.010860 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.014719 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.039839 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.031493 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028059 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.021984 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.013119 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | -0.010557 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.039833 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.031488 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.028055 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.021981 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | 0.013118 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.010555 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.022391 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.024885 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013544 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | -0.013122 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.044535 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.034575 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031798 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026182 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.014364 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.012512 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.015448 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.010349 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.012070 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.010344 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.022396 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.024890 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013547 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.013125 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024539 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.024972 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015689 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.015036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.009031 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4782745083 13.0145114020 2 0.5948672864 16.1871622829 3 0.6083964473 16.5553094800 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.923565484497217 @@ 4 2 -123.806972706399449 @@ 4 3 -123.793443545434201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5062 % Double Excitation Contribution (+/-): 0.0722 % / 0.4216 % ||T1||/||T2|| : 14.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027674 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.021432 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.017908 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017914 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5707 % Double Excitation Contribution (+/-): 0.3806 % / 1.0487 % ||T1||/||T2|| : 8.3045 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 | 80 | | 0.566785 | | 2 3 | 2 1 | 81 | | 0.373980 | | 3 2 | 1 1 | 49 | | 0.566807 | | 3 2 | 2 1 | 50 | | 0.373987 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005551 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005519 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006073 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006003 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008820 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007675 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008818 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007675 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.006075 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006003 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.005003 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005600 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.005325 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.006335 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.006444 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.008049 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004833 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004879 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.007892 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008129 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006048 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.004816 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005210 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007308 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007736 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007605 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005177 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005482 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.006136 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006162 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005004 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005602 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.005325 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.006339 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.006450 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.008052 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004835 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004880 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.007892 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.008129 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006047 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.004815 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.005210 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006150 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006587 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006326 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007333 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005347 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.005767 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008876 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.009612 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | 0.005115 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | -0.005242 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.006557 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.007113 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.018081 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.014629 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.014907 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.012636 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.007057 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006071 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.005377 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009812 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010397 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007835 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007464 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006149 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006586 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006325 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007331 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005346 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005766 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008877 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.009613 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005116 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005243 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.006558 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.007113 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.015784 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013135 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013072 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010579 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.006450 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005107 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.015784 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013138 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011700 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013075 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009680 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010579 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.007518 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006449 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005106 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008672 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010325 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005841 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006707 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006451 | | 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | 0.005318 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.018080 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.014626 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014904 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.012636 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.007058 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006072 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.007311 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007738 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007606 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005177 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005482 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.006136 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.006161 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.005377 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008673 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010324 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006707 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.006451 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011697 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005841 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009812 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010397 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007836 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007464 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009680 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.007519 | | 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | -0.005318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.004782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3379 % Double Excitation Contribution (+/-): 0.4199 % / 1.2423 % ||T1||/||T2|| : 7.6918 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 | 80 | | -0.582720 | | 2 3 | 2 1 | 81 | | -0.362943 | | 3 2 | 1 1 | 49 | | 0.582951 | | 3 2 | 2 1 | 50 | | 0.363045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.017498 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.012329 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.012306 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.008106 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006543 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006240 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006542 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006238 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006542 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.006240 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006542 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006238 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.005217 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005846 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.005532 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.006800 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007064 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.008457 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008405 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008729 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006269 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005472 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007456 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007867 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007672 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005272 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005443 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.006158 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006128 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005216 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005845 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | 0.005531 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006798 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007063 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.008456 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.008403 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.008727 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006267 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | -0.005469 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006457 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006925 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006662 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007700 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005587 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.006056 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.009294 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.010043 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | 0.005325 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | -0.005469 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.006840 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.007413 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.021867 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.016913 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016039 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013406 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.007433 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006348 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.005272 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011816 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011527 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.008011 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007494 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006455 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006922 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006658 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007696 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.005584 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.006053 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.009290 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.010039 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.005323 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.005467 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006839 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.007412 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.017114 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.014256 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013711 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010860 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006528 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005294 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.017119 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.014262 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012878 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013719 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010379 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010865 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.008209 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006530 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005296 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009166 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011451 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.006086 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006583 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006524 | | 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | 0.005675 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021861 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.016906 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016031 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.013400 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.007431 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006346 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007455 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007866 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007670 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.005271 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005441 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006156 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006127 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.005271 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009165 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.011449 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006583 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006524 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012873 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.006087 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011816 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.011526 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.008010 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007493 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010373 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.008207 | | 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | 0.005674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.005157 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4018399927544607 Iter. 1: Coupled cluster CCSD energy : -124.4012894222410637 Iter. 2: Coupled cluster CCSD energy : -124.4083919126776294 Iter. 3: Coupled cluster CCSD energy : -124.4084477260543622 Iter. 4: Coupled cluster CCSD energy : -124.4081714321444991 Iter. 5: Coupled cluster CCSD energy : -124.4082058438879841 Iter. 6: Coupled cluster CCSD energy : -124.4081994767162769 Iter. 7: Coupled cluster CCSD energy : -124.4081995906882412 Iter. 8: Coupled cluster CCSD energy : -124.4081999049238902 Iter. 9: Coupled cluster CCSD energy : -124.4081999758510335 Iter. 10: Coupled cluster CCSD energy : -124.4081999592305579 Iter. 11: Coupled cluster CCSD energy : -124.4081999658902618 CCSD energy converged to within 0.10D-07 is -124.408199965890 Final 2-norm of the CC vector function: 6.48450941D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0561619549 Total RSTAR energy: -124.4018399928 Total CCSD energy: -124.4081999659 +--------------------------------------------+ ! 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: 59270 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 0.3015422482 8.2053819713 2 0.3468255570 9.4376034844 3 0.4994149703 13.5897726374 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.106657717689004 @@ 1 2 -124.061374408923768 @@ 1 3 -123.908784995578827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4985 % Double Excitation Contribution : 4.5015 % ||T1||/||T2|| : 4.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.950504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092570 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052081 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.070201 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.067867 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049869 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.044806 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.044806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1574 % Double Excitation Contribution : 4.8426 % ||T1||/||T2|| : 4.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.949383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.091357 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.093637 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058166 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.067484 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.046166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195097 Printed all double excitations greater than 0.044012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3473 % Double Excitation Contribution : 7.6527 % ||T1||/||T2|| : 3.4738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.946740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.085469 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.056021 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.080050 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.107499 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.080050 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.107499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192195 Printed all double excitations greater than 0.055327 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.2747630328 7.4766824525 2 0.3181240732 8.6565963813 3 0.4666100874 12.6971063654 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.133436933081512 @@ 1 2 -124.090075892727867 @@ 1 3 -123.941589878456554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1310 % Double Excitation Contribution (+/-): 0.1178 % / 0.7512 % ||T1||/||T2|| : 10.6807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.949798 | | 1 1 | 3 3 | 113 | | -0.214752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.030012 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.026486 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023771 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027063 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020749 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2014 % Double Excitation Contribution (+/-): 0.0584 % / 0.7402 % ||T1||/||T2|| : 11.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041147 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026353 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022910 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.027103 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9178 % Double Excitation Contribution (+/-): 0.1237 % / 0.9585 % ||T1||/||T2|| : 9.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.232989 | | 1 1 | 3 3 | 113 | | 0.938221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.051083 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.025420 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020805 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2617006918 7.1212380732 2 0.3835790336 10.4377164591 3 0.5552817792 15.1099858390 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.146499274067480 @@ 2 2 -124.024620932255786 @@ 2 3 -123.852918186675794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7244 % Double Excitation Contribution : 5.2756 % ||T1||/||T2|| : 4.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.921137 | | 2 1 | 2 3 | 64 | | 0.296372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090550 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.059190 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076523 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050566 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7175 % Double Excitation Contribution : 5.2825 % ||T1||/||T2|| : 4.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.289478 | | 2 1 | 2 3 | 64 | | 0.902688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.086921 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.106377 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.060610 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.048581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194646 Printed all double excitations greater than 0.045968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7660 % Double Excitation Contribution : 14.2340 % ||T1||/||T2|| : 2.4547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.904919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.089723 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178744 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.080275 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.086892 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.077445 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.076659 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.183634 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.077694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.185220 Printed all double excitations greater than 0.075456 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1698899484 4.6229406598 2 0.3553178289 9.6686899579 3 0.5571110130 15.1597618220 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.238310017471434 @@ 2 2 -124.052882137025975 @@ 2 3 -123.851088952903154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4692 % Double Excitation Contribution (+/-): 0.0626 % / 0.4682 % ||T1||/||T2|| : 13.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.787835 | | 2 1 | 2 3 | 64 | | 0.595436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024314 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018408 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015822 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.017275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9049 % Double Excitation Contribution (+/-): 0.0916 % / 1.0036 % ||T1||/||T2|| : 9.5033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.598603 | | 2 1 | 2 3 | 64 | | 0.767831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.021220 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023095 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022583 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022919 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042601 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028516 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5536 % Double Excitation Contribution (+/-): 0.1047 % / 1.3417 % ||T1||/||T2|| : 8.2545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.978278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024853 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039557 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.035566 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027655 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027113 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025231 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032489 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2617006918 7.1212380732 2 0.3835790336 10.4377164591 3 0.5552817792 15.1099858390 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.146499274067509 @@ 3 2 -124.024620932255942 @@ 3 3 -123.852918186675865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7244 % Double Excitation Contribution : 5.2756 % ||T1||/||T2|| : 4.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.921137 | | 3 1 | 2 3 | 64 | | 0.296372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090550 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.059190 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076523 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.050566 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7175 % Double Excitation Contribution : 5.2825 % ||T1||/||T2|| : 4.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.289478 | | 3 1 | 2 3 | 64 | | 0.902688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.086921 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.106377 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.060610 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.048581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194646 Printed all double excitations greater than 0.045968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7660 % Double Excitation Contribution : 14.2340 % ||T1||/||T2|| : 2.4547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.904919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.089723 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178744 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.080275 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.086892 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.077445 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.076659 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.183634 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.077694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.185220 Printed all double excitations greater than 0.075456 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1698899484 4.6229406598 2 0.3553178289 9.6686899579 3 0.5571110130 15.1597618220 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.238310017471449 @@ 3 2 -124.052882137026117 @@ 3 3 -123.851088952903282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4692 % Double Excitation Contribution (+/-): 0.0626 % / 0.4682 % ||T1||/||T2|| : 13.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.787835 | | 3 1 | 2 3 | 64 | | 0.595436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024314 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018408 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015822 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.017275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9049 % Double Excitation Contribution (+/-): 0.0916 % / 1.0036 % ||T1||/||T2|| : 9.5033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.598603 | | 3 1 | 2 3 | 64 | | 0.767831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.021220 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023095 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022583 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022919 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042601 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028516 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5536 % Double Excitation Contribution (+/-): 0.1047 % / 1.3417 % ||T1||/||T2|| : 8.2545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.978278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024853 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039557 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.035566 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027655 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027113 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025231 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032489 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024053 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.4596473558 12.5076407997 2 0.5596199969 15.2280347482 3 0.6103520274 16.6085235216 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.948552610092605 @@ 4 2 -123.848579968952677 @@ 4 3 -123.797847938466646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2041 % Double Excitation Contribution : 35.7959 % ||T1||/||T2|| : 1.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.788766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.340478 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.288437 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.288437 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.206383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.160255 Printed all double excitations greater than 0.119659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0247 % Double Excitation Contribution : 53.9753 % ||T1||/||T2|| : 0.9234 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 | 80 | | 0.224322 | | 3 2 | 1 1 | 49 | | 0.224322 | | 4 1 | 1 3 | 33 | | 0.561648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.431962 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.351850 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.351850 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.187710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.135683 Printed all double excitations greater than 0.146936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5409 % Double Excitation Contribution : 7.4591 % ||T1||/||T2|| : 3.5223 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 | 80 | | 0.560098 | | 2 3 | 2 1 | 81 | | 0.356594 | | 3 2 | 1 1 | 49 | | -0.560098 | | 3 2 | 2 1 | 50 | | -0.356594 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.100927 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.100927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.192396 Printed all double excitations greater than 0.054623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.4775997919 12.9961514368 2 0.5055795786 13.7575201632 3 0.5944028010 16.1745229945 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.930600173958751 @@ 4 2 -123.902620387245349 @@ 4 3 -123.813797164852218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8899 % Double Excitation Contribution (+/-): 0.0846 % / 1.0256 % ||T1||/||T2|| : 9.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.984605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022580 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022580 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.042054 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.032777 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031043 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027884 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0864 % Double Excitation Contribution (+/-): 0.4883 % / 78.4252 % ||T1||/||T2|| : 0.5169 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 | 80 | | 0.264630 | | 2 3 | 2 1 | 81 | | 0.178854 | | 3 2 | 1 1 | 49 | | -0.264630 | | 3 2 | 2 1 | 50 | | -0.178854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.517269 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.438842 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.438842 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.297211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.091840 Printed all double excitations greater than 0.177667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9667 % Double Excitation Contribution (+/-): 0.3614 % / 1.6719 % ||T1||/||T2|| : 6.9412 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 | 80 | | 0.559970 | | 2 3 | 2 1 | 81 | | 0.377845 | | 3 2 | 1 1 | 49 | | 0.559970 | | 3 2 | 2 1 | 50 | | 0.377845 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.042541 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.042541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.028519 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4081999658902618 Iter. 1: Coupled cluster CC3 energy : -124.4191653175068240 Iter. 2: Coupled cluster CC3 energy : -124.4190395853677842 Iter. 3: Coupled cluster CC3 energy : -124.4194207993189423 Iter. 4: Coupled cluster CC3 energy : -124.4195047156953251 Iter. 5: Coupled cluster CC3 energy : -124.4194905954625625 Iter. 6: Coupled cluster CC3 energy : -124.4194915580675769 Iter. 7: Coupled cluster CC3 energy : -124.4194919573611315 Iter. 8: Coupled cluster CC3 energy : -124.4194918051298941 Iter. 9: Coupled cluster CC3 energy : -124.4194918123233009 CC3 energy converged to within 0.10D-07 is -124.419491812323 Final 2-norm of the CC vector function: 6.87783020D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0561619549 Total RSTAR energy: -124.4081999659 Total CC3 energy: -124.4194918123 +--------------------------------------------+ ! 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: 59270 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= 0.499415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2974540297 8.0941358880 2 0.3447535686 9.3812218131 3 0.4929139877 13.4128719009 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.122037782585892 @@ 1 2 -124.074738243718073 @@ 1 3 -123.926577824656675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6768 % Double Excitation Contribution : 5.3232 % ||T1||/||T2|| : 4.2173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.945300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102444 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052067 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072121 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074830 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049619 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.053962 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.053962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5533 % Double Excitation Contribution : 5.4467 % ||T1||/||T2|| : 4.1665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.946943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096299 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.096294 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059894 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.068605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8911 % Double Excitation Contribution : 17.1089 % ||T1||/||T2|| : 2.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.895464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.084086 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.145635 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.201560 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.145635 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.201560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.182089 Printed all double excitations greater than 0.082726 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= 0.492914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297467 8.094481 2 0.344760 9.381409 3 0.492933 13.413384 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.926558988008637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6768 % Double Excitation Contribution : 5.3232 % ||T1||/||T2|| : 4.2173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.945304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102444 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052070 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072122 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074830 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049619 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.053961 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.053961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5533 % Double Excitation Contribution : 5.4467 % ||T1||/||T2|| : 4.1665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.946944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096299 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.096294 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059894 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.068605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8911 % Double Excitation Contribution : 17.1089 % ||T1||/||T2|| : 2.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.895463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.084086 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.145635 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.201561 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.145635 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.201561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.182089 Printed all double excitations greater than 0.082726 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= 0.344760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297839 8.104623 2 0.344955 9.386692 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= 0.344955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297839 8.104614 2 0.344954 9.386687 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.074537407916779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7282 % Double Excitation Contribution : 5.2718 % ||T1||/||T2|| : 4.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.945652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101752 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052026 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072002 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074410 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049652 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.053432 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.053432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194657 Printed all double excitations greater than 0.045921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5855 % Double Excitation Contribution : 5.4145 % ||T1||/||T2|| : 4.1796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.947071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095946 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.096102 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059799 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.068543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194510 Printed all double excitations greater than 0.046538 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297949 8.107610 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297949 8.107605 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.121542806705378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7423 % Double Excitation Contribution : 5.2577 % ||T1||/||T2|| : 4.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.945729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101553 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052006 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071988 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074295 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049667 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.053286 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.053286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194671 Printed all double excitations greater than 0.045859 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.466610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2714654419 7.3869504385 2 0.3169788290 8.6254327032 3 0.4637739096 12.6199300403 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.148026370449699 @@ 1 2 -124.102512983291305 @@ 1 3 -123.955717902739025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9559 % Double Excitation Contribution (+/-): 0.1512 % / 0.8929 % ||T1||/||T2|| : 9.7351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.951295 | | 1 1 | 3 3 | 113 | | -0.210409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.032376 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028262 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024715 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027629 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024961 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0884 % Double Excitation Contribution (+/-): 0.0729 % / 0.8387 % ||T1||/||T2|| : 10.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.970041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043644 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026774 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024497 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.027486 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7033 % Double Excitation Contribution (+/-): 0.1546 % / 1.1421 % ||T1||/||T2|| : 8.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.222161 | | 1 1 | 3 3 | 113 | | 0.940736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055560 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026363 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 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= 0.463774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271469 7.387057 2 0.316980 8.625476 3 0.463777 12.620007 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.955715090762865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9559 % Double Excitation Contribution (+/-): 0.1512 % / 0.8929 % ||T1||/||T2|| : 9.7352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.951293 | | 1 1 | 3 3 | 113 | | -0.210412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.032376 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028262 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024714 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027629 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024961 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0884 % Double Excitation Contribution (+/-): 0.0729 % / 0.8387 % ||T1||/||T2|| : 10.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.970039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043644 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026774 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024497 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.027486 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7033 % Double Excitation Contribution (+/-): 0.1546 % / 1.1421 % ||T1||/||T2|| : 8.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.222167 | | 1 1 | 3 3 | 113 | | 0.940735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055560 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026363 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 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= 0.316980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271783 7.395588 2 0.317138 8.629766 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= 0.317138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271783 7.395583 2 0.317138 8.629764 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.102353822044833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9653 % Double Excitation Contribution (+/-): 0.1496 % / 0.8851 % ||T1||/||T2|| : 9.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.951210 | | 1 1 | 3 3 | 113 | | -0.210646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.032205 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028167 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024672 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027611 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024730 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0941 % Double Excitation Contribution (+/-): 0.0722 % / 0.8336 % ||T1||/||T2|| : 10.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043492 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026753 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024417 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.027448 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019035 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271871 7.397979 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.147621067570427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9675 % Double Excitation Contribution (+/-): 0.1491 % / 0.8834 % ||T1||/||T2|| : 9.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.951216 | | 1 1 | 3 3 | 113 | | -0.210675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.032166 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028131 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024651 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027608 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024687 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020322 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.555282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2592990177 7.0558851949 2 0.3812816491 10.3752014457 3 0.5477415528 14.9048058416 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.160192794659167 @@ 2 2 -124.038210163230531 @@ 2 3 -123.871750259499862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9990 % Double Excitation Contribution : 6.0010 % ||T1||/||T2|| : 3.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.919504 | | 2 1 | 2 3 | 64 | | 0.289273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100374 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061144 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080625 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054328 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8394 % Double Excitation Contribution : 6.1606 % ||T1||/||T2|| : 3.9028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.281900 | | 2 1 | 2 3 | 64 | | 0.900613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097859 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115521 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063031 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8274 % Double Excitation Contribution : 24.1726 % ||T1||/||T2|| : 1.7711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.849393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.177971 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.224918 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.105713 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.166745 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.226902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.174158 Printed all double excitations greater than 0.098331 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= 0.547742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259313 7.056255 2 0.381294 10.375543 3 0.547773 14.905666 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.871718665681172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution : 6.0005 % ||T1||/||T2|| : 3.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.919504 | | 2 1 | 2 3 | 64 | | 0.289287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100354 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061157 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080621 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054322 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8394 % Double Excitation Contribution : 6.1606 % ||T1||/||T2|| : 3.9028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.281894 | | 2 1 | 2 3 | 64 | | 0.900614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097849 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115526 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063033 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8457 % Double Excitation Contribution : 24.1543 % ||T1||/||T2|| : 1.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.849502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.177803 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.224808 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.105695 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.166656 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.226868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.174179 Printed all double excitations greater than 0.098294 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= 0.381294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259630 7.064891 2 0.381590 10.383599 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= 0.381590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259629 7.064878 2 0.381590 10.383587 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.037901997457226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0439 % Double Excitation Contribution : 5.9561 % ||T1||/||T2|| : 3.9736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.919661 | | 2 1 | 2 3 | 64 | | 0.289574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099709 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061019 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080413 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054106 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193952 Printed all double excitations greater than 0.048810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8952 % Double Excitation Contribution : 6.1048 % ||T1||/||T2|| : 3.9218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.282097 | | 2 1 | 2 3 | 64 | | 0.900831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096971 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114963 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062916 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193799 Printed all double excitations greater than 0.049416 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259838 7.070564 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259838 7.070556 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.159653670591922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0718 % Double Excitation Contribution : 5.9282 % ||T1||/||T2|| : 3.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.919788 | | 2 1 | 2 3 | 64 | | 0.289683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099301 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060960 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080278 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053974 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048696 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.557111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696531222 4.6164962894 2 0.3531039378 9.6084469176 3 0.5541518447 15.0792387556 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.249838690167394 @@ 2 2 -124.066387874519378 @@ 2 3 -123.865339967666486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3814 % Double Excitation Contribution (+/-): 0.0741 % / 0.5445 % ||T1||/||T2|| : 12.6750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.790958 | | 2 1 | 2 3 | 64 | | 0.590841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027096 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018989 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016841 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7238 % Double Excitation Contribution (+/-): 0.1179 % / 1.1584 % ||T1||/||T2|| : 8.7952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.593967 | | 2 1 | 2 3 | 64 | | 0.770370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023842 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023585 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022958 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.024886 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046763 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029378 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5941 % Double Excitation Contribution (+/-): 0.1408 % / 2.2651 % ||T1||/||T2|| : 6.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.974682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.049341 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.035627 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041115 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.039357 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.056754 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.047034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031022 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= 0.554152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169656 4.616567 2 0.353107 9.608518 3 0.554155 15.079314 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.865337197712861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3814 % Double Excitation Contribution (+/-): 0.0741 % / 0.5445 % ||T1||/||T2|| : 12.6750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.790956 | | 2 1 | 2 3 | 64 | | 0.590844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027096 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018988 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016841 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7238 % Double Excitation Contribution (+/-): 0.1179 % / 1.1584 % ||T1||/||T2|| : 8.7952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.593968 | | 2 1 | 2 3 | 64 | | 0.770370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023842 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023585 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022958 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.024886 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046763 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029378 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5941 % Double Excitation Contribution (+/-): 0.1408 % / 2.2651 % ||T1||/||T2|| : 6.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.974682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.049340 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.035627 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041115 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.039357 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.056754 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.047034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031022 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= 0.353107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169892 4.622999 2 0.353435 9.617444 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= 0.353435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169892 4.622992 2 0.353434 9.617438 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.066057472619462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3866 % Double Excitation Contribution (+/-): 0.0735 % / 0.5399 % ||T1||/||T2|| : 12.7294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.790774 | | 2 1 | 2 3 | 64 | | 0.591130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026903 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018927 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016797 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7373 % Double Excitation Contribution (+/-): 0.1160 % / 1.1467 % ||T1||/||T2|| : 8.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.594242 | | 2 1 | 2 3 | 64 | | 0.770245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023729 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023483 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022951 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.024578 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046502 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029312 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022474 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170083 4.628195 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170083 4.628191 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.249408901342406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3909 % Double Excitation Contribution (+/-): 0.0730 % / 0.5361 % ||T1||/||T2|| : 12.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.790695 | | 2 1 | 2 3 | 64 | | 0.591281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026754 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018883 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016760 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015609 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.555282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2592990177 7.0558851949 2 0.3812816491 10.3752014457 3 0.5477415528 14.9048058416 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.160192794659181 @@ 3 2 -124.038210163230630 @@ 3 3 -123.871750259499834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9990 % Double Excitation Contribution : 6.0010 % ||T1||/||T2|| : 3.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.919504 | | 3 1 | 2 3 | 64 | | 0.289273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100374 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061144 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080625 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054328 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8394 % Double Excitation Contribution : 6.1606 % ||T1||/||T2|| : 3.9028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.281900 | | 3 1 | 2 3 | 64 | | 0.900613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097859 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115521 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063031 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8274 % Double Excitation Contribution : 24.1726 % ||T1||/||T2|| : 1.7711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.849393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.177971 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.224918 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.105713 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.166745 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.226902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.174158 Printed all double excitations greater than 0.098331 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= 0.547742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259313 7.056255 2 0.381294 10.375543 3 0.547773 14.905666 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.871718665681158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution : 6.0005 % ||T1||/||T2|| : 3.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.919504 | | 3 1 | 2 3 | 64 | | 0.289287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100354 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061157 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080621 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054322 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8394 % Double Excitation Contribution : 6.1606 % ||T1||/||T2|| : 3.9028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.281894 | | 3 1 | 2 3 | 64 | | 0.900614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097849 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115526 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063033 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8457 % Double Excitation Contribution : 24.1543 % ||T1||/||T2|| : 1.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.849502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.177803 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.224808 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.105695 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.166656 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.226868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.174179 Printed all double excitations greater than 0.098294 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= 0.381294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259630 7.064891 2 0.381590 10.383599 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= 0.381590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259629 7.064878 2 0.381590 10.383587 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.037901997457325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0439 % Double Excitation Contribution : 5.9561 % ||T1||/||T2|| : 3.9736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.919661 | | 3 1 | 2 3 | 64 | | 0.289574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099709 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061019 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080413 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.054106 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193952 Printed all double excitations greater than 0.048810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8952 % Double Excitation Contribution : 6.1048 % ||T1||/||T2|| : 3.9218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.282097 | | 3 1 | 2 3 | 64 | | 0.900831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096971 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114963 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062916 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193799 Printed all double excitations greater than 0.049416 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259838 7.070564 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259838 7.070556 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.159653670591936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0718 % Double Excitation Contribution : 5.9282 % ||T1||/||T2|| : 3.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.919788 | | 3 1 | 2 3 | 64 | | 0.289683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099301 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060960 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080278 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053974 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048696 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.557111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696531222 4.6164962894 2 0.3531039378 9.6084469176 3 0.5541518447 15.0792387556 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.249838690167408 @@ 3 2 -124.066387874519464 @@ 3 3 -123.865339967666472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3814 % Double Excitation Contribution (+/-): 0.0741 % / 0.5445 % ||T1||/||T2|| : 12.6750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.790958 | | 3 1 | 2 3 | 64 | | 0.590841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027096 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018989 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016841 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7238 % Double Excitation Contribution (+/-): 0.1179 % / 1.1584 % ||T1||/||T2|| : 8.7952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.593967 | | 3 1 | 2 3 | 64 | | 0.770370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023842 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023585 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022958 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.024886 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046763 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029378 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5941 % Double Excitation Contribution (+/-): 0.1408 % / 2.2651 % ||T1||/||T2|| : 6.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.974682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.049341 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.035627 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041115 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.039357 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.056754 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.047034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031022 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= 0.554152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169656 4.616567 2 0.353107 9.608518 3 0.554155 15.079314 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.865337197712847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3814 % Double Excitation Contribution (+/-): 0.0741 % / 0.5445 % ||T1||/||T2|| : 12.6750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.790956 | | 3 1 | 2 3 | 64 | | 0.590844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027096 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018988 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016841 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7238 % Double Excitation Contribution (+/-): 0.1179 % / 1.1584 % ||T1||/||T2|| : 8.7952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.593968 | | 3 1 | 2 3 | 64 | | 0.770370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023842 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023585 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022958 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.024886 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046763 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029378 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5941 % Double Excitation Contribution (+/-): 0.1408 % / 2.2651 % ||T1||/||T2|| : 6.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.974682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.049340 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.035627 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041115 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.039357 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.056754 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.047034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031022 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= 0.353107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169892 4.622999 2 0.353435 9.617444 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= 0.353435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169892 4.622992 2 0.353434 9.617438 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.066057472619548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3866 % Double Excitation Contribution (+/-): 0.0735 % / 0.5399 % ||T1||/||T2|| : 12.7294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.790774 | | 3 1 | 2 3 | 64 | | 0.591130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026903 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018927 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016797 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7373 % Double Excitation Contribution (+/-): 0.1160 % / 1.1467 % ||T1||/||T2|| : 8.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.594242 | | 3 1 | 2 3 | 64 | | 0.770245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023729 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023483 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022951 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.024578 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046502 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029312 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022474 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170083 4.628195 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170083 4.628191 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.249408901342420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3909 % Double Excitation Contribution (+/-): 0.0730 % / 0.5361 % ||T1||/||T2|| : 12.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.790695 | | 3 1 | 2 3 | 64 | | 0.591281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026754 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.018883 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016760 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015609 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.610352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4423982797 12.0382695614 2 0.5391149408 14.6700637882 3 0.6052076757 16.4685385899 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.977093532670850 @@ 4 2 -123.880376871494875 @@ 4 3 -123.814284136636331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8687 % Double Excitation Contribution : 53.1313 % ||T1||/||T2|| : 0.9392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.667811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.427521 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.355077 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.355077 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.246216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.136921 Printed all double excitations greater than 0.145782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4095 % Double Excitation Contribution : 45.5905 % ||T1||/||T2|| : 1.0924 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 | 80 | | 0.153173 | | 3 2 | 1 1 | 49 | | 0.153173 | | 4 1 | 1 3 | 33 | | 0.691354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.396643 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.313230 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.313230 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.155615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.147526 Printed all double excitations greater than 0.135041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1520 % Double Excitation Contribution : 14.8480 % ||T1||/||T2|| : 2.3948 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 | 80 | | 0.541882 | | 2 3 | 2 1 | 81 | | 0.335588 | | 3 2 | 1 1 | 49 | | -0.541882 | | 3 2 | 2 1 | 50 | | -0.335588 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.188669 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.188669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.184556 Printed all double excitations greater than 0.077066 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= 0.605208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442433 12.039209 2 0.539147 14.670933 3 0.605221 16.468906 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.814270622972757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8949 % Double Excitation Contribution : 53.1051 % ||T1||/||T2|| : 0.9397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.668020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.427401 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.354982 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.354982 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.246169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.136960 Printed all double excitations greater than 0.145747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3875 % Double Excitation Contribution : 45.6125 % ||T1||/||T2|| : 1.0920 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 | 80 | | 0.153188 | | 3 2 | 1 1 | 49 | | 0.153188 | | 4 1 | 1 3 | 33 | | 0.691185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.396752 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.313320 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.313320 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.155677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.147496 Printed all double excitations greater than 0.135074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1569 % Double Excitation Contribution : 14.8431 % ||T1||/||T2|| : 2.3952 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 | 80 | | 0.541904 | | 2 3 | 2 1 | 81 | | 0.335592 | | 3 2 | 1 1 | 49 | | -0.541904 | | 3 2 | 2 1 | 50 | | -0.335592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.188649 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.188649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.184561 Printed all double excitations greater than 0.077054 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= 0.539147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442870 12.051112 2 0.539566 14.682337 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= 0.539566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442868 12.051040 2 0.539564 14.682270 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.879928311260230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.2444 % Double Excitation Contribution : 52.7556 % ||T1||/||T2|| : 0.9463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.670668 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.425530 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.353860 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.353860 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.245703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.137469 Printed all double excitations greater than 0.145266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1773 % Double Excitation Contribution : 45.8227 % ||T1||/||T2|| : 1.0873 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 | 80 | | 0.154156 | | 3 2 | 1 1 | 49 | | 0.154156 | | 4 1 | 1 3 | 33 | | 0.689029 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.397423 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.314414 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.314414 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.156817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.147210 Printed all double excitations greater than 0.135385 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443467 12.067345 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443463 12.067249 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.976028561568370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.7290 % Double Excitation Contribution : 52.2710 % ||T1||/||T2|| : 0.9556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.674320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.423013 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.352261 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.352261 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.244987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.138172 Printed all double excitations greater than 0.144597 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.594403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4674168605 12.7190597768 2 0.4756273974 12.9424798518 3 0.5911520035 16.0860642935 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.952074951840146 @@ 4 2 -123.943864414910067 @@ 4 3 -123.828339808831984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1499 % Double Excitation Contribution (+/-): 0.6591 % / 87.1910 % ||T1||/||T2|| : 0.3719 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 | 80 | | 0.200450 | | 2 3 | 2 1 | 81 | | 0.136102 | | 3 2 | 1 1 | 49 | | -0.200450 | | 3 2 | 2 1 | 50 | | -0.136102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.547846 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.459262 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.459262 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.315912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.069713 Printed all double excitations greater than 0.187457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6910 % Double Excitation Contribution (+/-): 0.1074 % / 1.2016 % ||T1||/||T2|| : 8.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.983854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026655 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026655 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045579 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.033665 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032126 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029472 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7392 % Double Excitation Contribution (+/-): 0.5146 % / 2.7462 % ||T1||/||T2|| : 5.4468 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 | 80 | | 0.558871 | | 2 3 | 2 1 | 81 | | 0.372696 | | 3 2 | 1 1 | 49 | | 0.558871 | | 3 2 | 2 1 | 50 | | 0.372696 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.065761 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.065761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036115 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= 0.591152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467451 12.719999 2 0.475630 12.942548 3 0.591158 16.086222 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.828334027571188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1499 % Double Excitation Contribution (+/-): 0.6591 % / 87.1910 % ||T1||/||T2|| : 0.3719 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 | 80 | | 0.200450 | | 2 3 | 2 1 | 81 | | 0.136102 | | 3 2 | 1 1 | 49 | | -0.200450 | | 3 2 | 2 1 | 50 | | -0.136102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.547846 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.459262 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.459262 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.315912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.069713 Printed all double excitations greater than 0.187457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6910 % Double Excitation Contribution (+/-): 0.1074 % / 1.2016 % ||T1||/||T2|| : 8.6831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.983853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026654 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026654 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045578 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.033665 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032126 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029472 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7401 % Double Excitation Contribution (+/-): 0.5144 % / 2.7455 % ||T1||/||T2|| : 5.4476 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 | 80 | | 0.558876 | | 2 3 | 2 1 | 81 | | 0.372692 | | 3 2 | 1 1 | 49 | | 0.558876 | | 3 2 | 2 1 | 50 | | 0.372692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.065757 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.065757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036110 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= 0.475630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468778 12.756090 2 0.475797 12.947092 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= 0.475797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468776 12.756046 2 0.475797 12.947089 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.943695024137597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3131 % Double Excitation Contribution (+/-): 0.6511 % / 87.0358 % ||T1||/||T2|| : 0.3747 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 | 80 | | 0.201730 | | 2 3 | 2 1 | 81 | | 0.137126 | | 3 2 | 1 1 | 49 | | -0.201730 | | 3 2 | 2 1 | 50 | | -0.137126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.546703 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.459125 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.459125 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.316115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.070180 Printed all double excitations greater than 0.187283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6985 % Double Excitation Contribution (+/-): 0.1065 % / 1.1950 % ||T1||/||T2|| : 8.7085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.983884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026566 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026566 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045413 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.033612 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032085 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029406 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022816 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.468776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468851 12.758097 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.950640364971918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3177 % Double Excitation Contribution (+/-): 0.6509 % / 87.0314 % ||T1||/||T2|| : 0.3748 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 | 80 | | 0.201768 | | 2 3 | 2 1 | 81 | | 0.137151 | | 3 2 | 1 1 | 49 | | -0.201768 | | 3 2 | 2 1 | 50 | | -0.137151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.546667 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.459127 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.459127 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.316107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.070193 Printed all double excitations greater than 0.187278 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0561619549 Total MP2 energy: -124.3988966931 Total CC2 energy: -124.4018399928 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3010655 | 8.19241 | 66076.246 | 97.25 | | ^1A1 | 2 | 0.3486660 | 9.48768 | 76523.334 | 97.54 | | ^1A1 | 3 | 0.5017280 | 13.65271 | 110116.570 | 97.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2719843 | 7.40107 | 59693.654 | 99.47 | | ^3A1 | 2 | 0.3154814 | 8.58469 | 69240.169 | 99.56 | | ^3A1 | 3 | 0.4652818 | 12.66096 | 102117.547 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2627275 | 7.14918 | 57662.011 | 96.90 | | ^1B1 | 2 | 0.3837091 | 10.44126 | 84214.417 | 97.19 | | ^1B1 | 3 | 0.5644925 | 15.36062 | 123891.782 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1664990 | 4.53067 | 36542.316 | 99.69 | | ^3B1 | 2 | 0.3545992 | 9.64913 | 77825.520 | 99.39 | | ^3B1 | 3 | 0.5583368 | 15.19312 | 122540.765 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2627275 | 7.14918 | 57662.011 | 96.90 | | ^1B2 | 2 | 0.3837091 | 10.44126 | 84214.417 | 97.19 | | ^1B2 | 3 | 0.5644925 | 15.36062 | 123891.782 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1664990 | 4.53067 | 36542.316 | 99.69 | | ^3B2 | 2 | 0.3545992 | 9.64913 | 77825.520 | 99.39 | | ^3B2 | 3 | 0.5583368 | 15.19312 | 122540.765 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4902800 | 13.34120 | 107604.018 | 95.82 | | ^1A2 | 2 | 0.6092770 | 16.57927 | 133720.839 | 95.44 | | ^1A2 | 3 | 0.6107482 | 16.61930 | 134043.729 | 94.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4782745 | 13.01451 | 104969.120 | 99.51 | | ^3A2 | 2 | 0.5948673 | 16.18716 | 130558.277 | 98.57 | | ^3A2 | 3 | 0.6083964 | 16.55531 | 133527.585 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1007744623 2 ^1A1 -124.0531740241 3 ^1A1 -123.9001119778 1 ^3A1 -124.1298556889 2 ^3A1 -124.0863585671 3 ^3A1 -123.9365582103 1 ^1B1 -124.1391125390 2 ^1B1 -124.0181308709 3 ^1B1 -123.8373474935 1 ^3B1 -124.2353409507 2 ^3B1 -124.0472408314 3 ^3B1 -123.8435031786 1 ^1B2 -124.1391125390 2 ^1B2 -124.0181308709 3 ^1B2 -123.8373474935 1 ^3B2 -124.2353409507 2 ^3B2 -124.0472408314 3 ^3B2 -123.8435031786 1 ^1A2 -123.9115600093 2 ^1A2 -123.7925630135 3 ^1A2 -123.7910918193 1 ^3A2 -123.9235654845 2 ^3A2 -123.8069727064 3 ^3A2 -123.7934435454 Total SCF energy: -124.0561619549 Total RSTAR energy: -124.4018399928 Total CCSD energy: -124.4081999659 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3015422 | 8.20538 | 66180.873 | 95.50 | | ^1A1 | 2 | 0.3468256 | 9.43760 | 76119.411 | 95.16 | | ^1A1 | 3 | 0.4994150 | 13.58977 | 109608.915 | 92.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2747630 | 7.47668 | 60303.515 | 99.13 | | ^3A1 | 2 | 0.3181241 | 8.65660 | 69820.163 | 99.20 | | ^3A1 | 3 | 0.4666101 | 12.69711 | 102409.076 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2617007 | 7.12124 | 57436.662 | 94.72 | | ^1B1 | 2 | 0.3835790 | 10.43772 | 84185.866 | 94.72 | | ^1B1 | 3 | 0.5552818 | 15.10999 | 121870.263 | 85.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1698899 | 4.62294 | 37286.533 | 99.47 | | ^3B1 | 2 | 0.3553178 | 9.66869 | 77983.249 | 98.90 | | ^3B1 | 3 | 0.5571110 | 15.15976 | 122271.733 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2617007 | 7.12124 | 57436.662 | 94.72 | | ^1B2 | 2 | 0.3835790 | 10.43772 | 84185.866 | 94.72 | | ^1B2 | 3 | 0.5552818 | 15.10999 | 121870.263 | 85.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1698899 | 4.62294 | 37286.533 | 99.47 | | ^3B2 | 2 | 0.3553178 | 9.66869 | 77983.249 | 98.90 | | ^3B2 | 3 | 0.5571110 | 15.15976 | 122271.733 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4596474 | 12.50764 | 100880.933 | 64.20 | | ^1A2 | 2 | 0.5596200 | 15.22803 | 122822.391 | 46.02 | | ^1A2 | 3 | 0.6103520 | 16.60852 | 133956.785 | 92.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4775998 | 12.99615 | 104821.037 | 98.89 | | ^3A2 | 2 | 0.5055796 | 13.75752 | 110961.891 | 21.09 | | ^3A2 | 3 | 0.5944028 | 16.17452 | 130456.334 | 97.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1066577177 2 ^1A1 -124.0613744089 3 ^1A1 -123.9087849956 1 ^3A1 -124.1334369331 2 ^3A1 -124.0900758927 3 ^3A1 -123.9415898785 1 ^1B1 -124.1464992741 2 ^1B1 -124.0246209323 3 ^1B1 -123.8529181867 1 ^3B1 -124.2383100175 2 ^3B1 -124.0528821370 3 ^3B1 -123.8510889529 1 ^1B2 -124.1464992741 2 ^1B2 -124.0246209323 3 ^1B2 -123.8529181867 1 ^3B2 -124.2383100175 2 ^3B2 -124.0528821370 3 ^3B2 -123.8510889529 1 ^1A2 -123.9485526101 2 ^1A2 -123.8485799690 3 ^1A2 -123.7978479385 1 ^3A2 -123.9306001740 2 ^3A2 -123.9026203872 3 ^3A2 -123.8137971649 Total SCF energy: -124.0561619549 Total RSTAR energy: -124.4081999659 Total CC3 energy: -124.4194918123 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2979490 | 8.10760 | 65392.248 | 94.74 | | ^1A1 | 2 | 0.3449544 | 9.38669 | 75708.740 | 94.59 | | ^1A1 | 3 | 0.4929328 | 13.41338 | 108186.249 | 82.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2718707 | 7.39798 | 59668.731 | 98.97 | | ^3A1 | 2 | 0.3171380 | 8.62976 | 69603.743 | 99.09 | | ^3A1 | 3 | 0.4637767 | 12.62001 | 101787.224 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2598381 | 7.07056 | 57027.880 | 94.07 | | ^1B1 | 2 | 0.3815898 | 10.38359 | 83749.283 | 93.90 | | ^1B1 | 3 | 0.5477731 | 14.90567 | 120222.308 | 75.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1700829 | 4.62819 | 37328.884 | 99.39 | | ^3B1 | 2 | 0.3534343 | 9.61744 | 77569.871 | 98.74 | | ^3B1 | 3 | 0.5541546 | 15.07931 | 121622.879 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2598381 | 7.07056 | 57027.880 | 94.07 | | ^1B2 | 2 | 0.3815898 | 10.38359 | 83749.283 | 93.90 | | ^1B2 | 3 | 0.5477731 | 14.90567 | 120222.308 | 75.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1700829 | 4.62819 | 37328.884 | 99.39 | | ^3B2 | 2 | 0.3534343 | 9.61744 | 77569.871 | 98.74 | | ^3B2 | 3 | 0.5541546 | 15.07931 | 121622.879 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4434633 | 12.06725 | 97328.933 | 47.73 | | ^1A2 | 2 | 0.5395635 | 14.68227 | 118420.499 | 54.18 | | ^1A2 | 3 | 0.6052212 | 16.46891 | 132830.696 | 85.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4688514 | 12.75810 | 102900.998 | 12.32 | | ^3A2 | 2 | 0.4757968 | 12.94709 | 104425.324 | 98.70 | | ^3A2 | 3 | 0.5911578 | 16.08622 | 129744.136 | 96.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1215428067 2 ^1A1 -124.0745374079 3 ^1A1 -123.9265589880 1 ^3A1 -124.1476210676 2 ^3A1 -124.1023538220 3 ^3A1 -123.9557150908 1 ^1B1 -124.1596536706 2 ^1B1 -124.0379019975 3 ^1B1 -123.8717186657 1 ^3B1 -124.2494089013 2 ^3B1 -124.0660574726 3 ^3B1 -123.8653371977 1 ^1B2 -124.1596536706 2 ^1B2 -124.0379019975 3 ^1B2 -123.8717186657 1 ^3B2 -124.2494089013 2 ^3B2 -124.0660574726 3 ^3B2 -123.8653371977 1 ^1A2 -123.9760285616 2 ^1A2 -123.8799283113 3 ^1A2 -123.8142706230 1 ^3A2 -123.9506403650 2 ^3A2 -123.9436950241 3 ^3A2 -123.8283340276 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 41996.897 10572.567 Date and time (Linux) : Wed Jan 22 15:16:54 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 40 minutes 4 seconds Total wall time used in DALTON: 2 hours 56 minutes 15 seconds Date and time (Linux) : Wed Jan 22 15:16:54 2020 Host name : nazare053.cluster