************************************************************************ *************** 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 09:56:27 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.21071248 Isotope 1 5 : 0.00000000 0.00000000 -2.08928752 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 -2.0892875224 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.255647 0.000000 1.000000 0.000000 IC 21.255647 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23776.22 MHz ( 0.793089 cm-1) @ Nuclear repulsion energy : 13.636363636364 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 0.44997469 1.14372150 3.81504427 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 4.09 seconds Total CPU time used in HERMIT: 4.38 seconds Total wall time used in HERMIT: 1.11 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 -26.383225 -7.696234 -1.637940 -0.790072 -0.437012 -0.240617 Huckel EWMO eigenvalues for symmetry : 2 -0.743116 -0.296784 Huckel EWMO eigenvalues for symmetry : 3 -0.743116 -0.296784 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:56:29 2020 Host name : nazare070.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 -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 1.13 seconds WALL time used in FORMSUP is 0.55 seconds @ 1 -123.959328447 1.67D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.987721 @ MULPOP B 0.70; F -0.70; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.041516641 8.08D-01 -8.22D-02 5 1 1 0 Virial theorem: -V/T = 2.014113 @ MULPOP B 0.45; F -0.45; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.064477825 1.52D-01 -2.30D-02 5 1 1 0 Virial theorem: -V/T = 2.001716 @ MULPOP B 0.51; F -0.51; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.066642305 4.86D-02 -2.16D-03 5 1 1 0 Virial theorem: -V/T = 2.003237 @ MULPOP B 0.50; F -0.50; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.067189202 2.14D-02 -5.47D-04 5 1 1 0 Virial theorem: -V/T = 2.003253 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 6 -124.067319778 4.48D-03 -1.31D-04 5 1 1 0 Virial theorem: -V/T = 2.003235 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -124.067324260 7.34D-04 -4.48D-06 5 1 1 0 Virial theorem: -V/T = 2.003241 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 8 -124.067324346 1.22D-04 -8.56D-08 5 1 1 0 Virial theorem: -V/T = 2.003242 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 9 -124.067324347 1.79D-05 -1.13D-09 5 1 1 0 Virial theorem: -V/T = 2.003240 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 10 -124.067324347 3.26D-06 -2.15D-11 5 1 1 0 Virial theorem: -V/T = 2.003241 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 11 -124.067324347 8.59D-07 -1.31D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.067324347011 8.59D-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 -26.25376123 -7.81193634 -1.50114273 -0.67172690 -0.46394163 0.11007852 0.11880993 0.26806901 0.35823482 0.41356856 0.48496590 0.64328005 0.70404337 1.03810449 1.05572692 1.12226208 1.16755030 1.21323938 1.53503468 1.72089865 1.76998974 2.12950423 2.30350939 2.36941284 2.44651388 2 B1 -0.59362407 0.02464451 0.19560168 0.41487923 0.63895884 0.74227661 1.06884137 1.18478613 1.33047902 1.49064848 2.17766498 2.30418775 2.43068510 3.35109846 3.63364399 3.87603927 3.99194889 4.05537459 4.60382344 4.87241272 5.29668355 3 B2 -0.59362407 0.02464451 0.19560168 0.41487923 0.63895884 0.74227661 1.06884137 1.18478613 1.33047902 1.49064848 2.17766498 2.30418775 2.43068510 3.35109846 3.63364399 3.87603927 3.99194889 4.05537459 4.60382344 4.87241272 5.29668355 4 A2 0.35823482 1.05572692 1.16755030 1.76998974 2.36941284 3.34229367 3.36437722 3.91162924 4.79712591 4.98797231 5.45998460 12.02685582 12.03376397 15.04796221 15.35833561 31.46415564 E(LUMO) : 0.02464451 au (symmetry 2) - E(HOMO) : -0.46394163 au (symmetry 1) ------------------------------------------ gap : 0.48858613 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.323 0.846 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.067324347011 @ Nuclear repulsion: 13.636363636364 @ Electronic energy: -137.703687983375 @ Final gradient norm: 0.000000858816 Date and time (Linux) : Wed Jan 22 09:56:29 2020 Host name : nazare070.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 0.9981 -0.0037 0.0007 -0.0053 0.0942 0.1241 2 B :s -0.0001 -0.0110 0.0752 -0.6153 -0.8163 0.7967 0.6790 3 B :s -0.0000 -0.0101 -0.0048 -0.0686 0.0212 2.7478 3.7946 4 B :s 0.0000 0.0213 -0.0065 0.1197 -0.0677 -3.2788 -4.2584 5 B :s 0.0001 0.0031 -0.0057 0.1567 -0.0556 -4.5982 -6.9748 6 B :pz 0.0001 0.0315 0.0667 -0.1622 0.4397 0.2989 -0.4124 7 B :pz -0.0001 -0.0176 0.0006 -0.0161 -0.0124 0.4430 -0.2591 8 B :pz 0.0001 -0.0202 -0.0261 0.0844 -0.0151 -2.0882 1.3214 9 B :pz -0.0000 -0.0078 -0.0111 0.0524 -0.0728 1.1670 -0.5986 10 B :dxx -0.0000 0.0012 -0.0006 0.0033 -0.0026 -0.1139 -0.1653 11 B :dyy -0.0000 0.0012 -0.0006 0.0033 -0.0026 -0.1139 -0.1653 12 B :dzz 0.0000 0.0012 0.0031 -0.0008 0.0022 -0.1283 -0.1512 13 B :dxx 0.0000 -0.0036 -0.0040 -0.0108 0.0044 0.9213 1.2965 14 B :dyy 0.0000 -0.0036 -0.0040 -0.0108 0.0044 0.9213 1.2965 15 B :dzz -0.0001 -0.0043 0.0002 -0.0374 0.0311 0.9692 1.2359 16 B :dxx -0.0000 -0.0005 -0.0035 -0.0133 0.0075 0.9310 1.2897 17 B :dyy -0.0000 -0.0005 -0.0035 -0.0133 0.0075 0.9310 1.2897 18 B :dzz 0.0000 -0.0006 0.0018 -0.0084 0.0174 0.8796 1.4837 19 B :fxxz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0115 -0.0055 20 B :fyyz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0115 -0.0055 21 B :fzzz -0.0000 0.0009 0.0013 -0.0020 0.0012 0.0100 -0.0068 22 B :fxxz -0.0000 0.0009 0.0005 -0.0041 -0.0022 0.2121 -0.1326 23 B :fyyz -0.0000 0.0009 0.0005 -0.0041 -0.0022 0.2121 -0.1326 24 B :fzzz -0.0000 0.0008 0.0026 -0.0069 -0.0005 0.2103 -0.1091 25 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0374 -0.0545 26 B :g500 -0.0000 0.0004 0.0002 0.0009 -0.0006 -0.0748 -0.1089 27 B :g500 0.0000 0.0005 0.0003 0.0018 -0.0010 -0.0798 -0.1033 28 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0374 -0.0545 29 B :g500 0.0000 0.0005 0.0003 0.0018 -0.0010 -0.0798 -0.1033 30 B :g500 0.0000 0.0003 0.0006 0.0011 -0.0006 -0.0423 -0.0480 31 F :s 1.0017 0.0000 -0.0077 0.0004 -0.0001 -0.0071 0.0088 32 F :s 0.0065 0.0005 0.9400 0.1507 0.0327 -0.1409 0.1801 33 F :s -0.0001 0.0001 0.0071 0.0048 -0.0009 0.0609 -0.0720 34 F :s -0.0023 -0.0005 -0.0087 -0.0009 0.0010 0.0311 0.0625 35 F :s -0.0028 0.0007 0.0007 0.0427 0.0137 -0.4759 0.1984 36 F :pz -0.0038 -0.0007 -0.0287 0.7254 -0.4656 0.2091 -0.1011 37 F :pz 0.0020 0.0007 0.0055 -0.0073 0.0029 -0.0053 0.0510 38 F :pz 0.0019 -0.0019 -0.0249 -0.0064 0.0071 0.0333 -0.2347 39 F :pz 0.0009 -0.0001 0.0046 0.0172 -0.0402 0.0501 0.2241 46 F :dxx 0.0002 -0.0001 0.0043 0.0028 -0.0018 0.0532 -0.0419 47 F :dyy 0.0002 -0.0001 0.0043 0.0028 -0.0018 0.0532 -0.0419 48 F :dzz 0.0002 0.0004 0.0087 -0.0112 0.0049 0.0438 -0.0486 52 F :fxxz -0.0001 0.0003 0.0023 0.0004 -0.0011 -0.0014 0.0227 53 F :fyyz -0.0001 0.0003 0.0023 0.0004 -0.0011 -0.0014 0.0227 54 F :fzzz -0.0001 0.0002 0.0014 0.0028 -0.0021 -0.0025 0.0239 Orbital 8 9 10 11 12 13 14 1 B :s -0.0166 -0.0000 0.1530 -0.3000 -0.0019 -0.0200 0.2060 2 B :s -0.3477 -0.0000 0.3350 -0.8461 -0.0112 -0.2562 1.1732 3 B :s -0.4691 -0.0000 5.6480 -9.8229 -0.4298 -1.2999 7.0382 4 B :s -0.0038 0.0000 -9.9112 14.6050 0.4882 4.2627 -15.3537 5 B :s 1.6533 0.0000 -4.5091 9.9266 0.3964 -1.8926 -1.9366 6 B :pz -0.7607 0.0000 -0.2716 -0.3337 1.1181 -0.6274 0.1578 7 B :pz 0.9428 0.0000 0.4223 0.2715 2.8631 -1.0250 1.4433 8 B :pz -4.6202 -0.0000 -2.5261 -1.7152 -12.4687 5.5420 -8.4120 9 B :pz 1.8478 -0.0000 -0.0112 -0.0699 0.9439 -1.0571 -0.1406 10 B :dxx 0.0084 -0.1295 -0.1887 0.4413 0.0509 0.1132 -0.2970 11 B :dyy 0.0084 0.1295 -0.1887 0.4413 0.0509 0.1132 -0.2970 12 B :dzz 0.0299 0.0000 -0.3072 0.3691 -0.1048 -0.1285 -0.2453 13 B :dxx -0.1092 0.7386 1.6392 -3.4495 -0.3840 -0.8350 2.3994 14 B :dyy -0.1092 -0.7386 1.6392 -3.4495 -0.3840 -0.8350 2.3994 15 B :dzz -0.1959 -0.0000 2.3257 -3.0217 0.6047 0.5924 2.1298 16 B :dxx -0.3212 -0.6605 1.7348 -2.6443 0.0190 0.3671 0.9758 17 B :dyy -0.3212 0.6605 1.7348 -2.6443 0.0190 0.3671 0.9758 18 B :dzz -0.1809 -0.0000 0.1679 -3.7143 -0.8533 0.0280 -0.7701 19 B :fxxz 0.0209 -0.0002 -0.0006 -0.0018 0.0569 -0.0158 0.0182 20 B :fyyz 0.0209 0.0002 -0.0006 -0.0018 0.0569 -0.0158 0.0182 21 B :fzzz 0.0242 0.0000 0.0134 0.0103 0.0581 -0.0289 0.0350 22 B :fxxz 0.4343 -0.0018 0.2194 0.1328 1.2755 -0.5051 0.6097 23 B :fyyz 0.4343 0.0018 0.2194 0.1328 1.2755 -0.5051 0.6097 24 B :fzzz 0.4476 0.0000 0.0803 0.0414 1.3140 -0.3325 0.4550 25 B :g500 0.0021 -0.0620 -0.0561 0.1478 0.0246 0.0490 -0.0984 26 B :g500 0.0042 0.0000 -0.1121 0.2955 0.0493 0.0981 -0.1969 27 B :g500 0.0118 -0.0616 -0.1682 0.2597 -0.0312 -0.0171 -0.1832 28 B :g500 0.0021 0.0620 -0.0561 0.1478 0.0246 0.0490 -0.0984 29 B :g500 0.0118 0.0616 -0.1682 0.2597 -0.0312 -0.0171 -0.1832 30 B :g500 0.0114 0.0000 -0.1208 0.1082 -0.0485 -0.0545 -0.0859 31 F :s -0.0118 -0.0000 0.0066 0.0107 0.0152 0.0504 0.1303 32 F :s 0.0495 -0.0000 0.2054 0.1796 0.0930 0.0525 0.1626 33 F :s 0.1149 -0.0000 -0.0842 -0.1245 -0.1867 -0.5104 -1.6540 34 F :s -0.0005 0.0000 -0.4990 -0.4786 -0.2307 0.3046 -2.0615 35 F :s -0.3662 -0.0000 3.0041 2.9218 2.2481 0.5957 14.1644 36 F :pz -0.3905 0.0000 -0.0364 -0.0210 -0.0392 -0.4100 0.0799 37 F :pz -0.0798 -0.0000 -0.0614 -0.1087 0.0239 0.4937 -0.3043 38 F :pz 0.3620 0.0000 0.4409 0.5330 -0.1285 -2.3696 1.3884 39 F :pz -0.4158 0.0000 -1.3521 -1.0917 -0.0608 2.4466 -3.5425 40 F :dxx 0.0047 -0.0005 -0.0005 -0.0027 -0.0070 -0.0196 -0.0481 41 F :dyy 0.0047 0.0005 -0.0005 -0.0027 -0.0070 -0.0196 -0.0481 42 F :dzz 0.0039 0.0000 -0.0041 -0.0042 -0.0022 -0.0160 -0.0539 43 F :dxx 0.0095 -0.0010 -0.0081 -0.0124 -0.0130 -0.0321 -0.1215 44 F :dyy 0.0095 0.0010 -0.0081 -0.0124 -0.0130 -0.0321 -0.1215 45 F :dzz 0.0046 -0.0000 -0.0040 -0.0027 -0.0155 -0.0424 -0.1187 46 F :dxx 0.0847 -0.0020 -0.1768 -0.1965 -0.1573 -0.2531 -1.5509 47 F :dyy 0.0847 0.0020 -0.1768 -0.1965 -0.1573 -0.2531 -1.5509 48 F :dzz 0.0622 -0.0000 -0.0866 -0.1228 -0.2160 -0.4121 -1.4367 49 F :fxxz -0.0017 -0.0000 -0.0048 -0.0036 0.0020 0.0131 -0.0055 50 F :fyyz -0.0017 0.0000 -0.0048 -0.0036 0.0020 0.0131 -0.0055 51 F :fzzz -0.0014 -0.0000 -0.0030 -0.0024 0.0026 0.0118 -0.0034 52 F :fxxz -0.0357 0.0008 -0.0393 -0.0495 0.0274 0.2411 -0.1224 53 F :fyyz -0.0357 -0.0008 -0.0393 -0.0495 0.0274 0.2411 -0.1224 54 F :fzzz -0.0373 -0.0000 -0.0499 -0.0568 0.0189 0.2500 -0.1374 55 F :g500 0.0013 -0.0001 0.0004 -0.0006 -0.0028 -0.0075 -0.0160 56 F :g500 0.0027 -0.0000 0.0008 -0.0012 -0.0056 -0.0151 -0.0321 57 F :g500 0.0027 -0.0003 -0.0037 -0.0030 -0.0042 -0.0108 -0.0372 58 F :g500 0.0013 0.0001 0.0004 -0.0006 -0.0028 -0.0075 -0.0160 59 F :g500 0.0027 0.0003 -0.0037 -0.0030 -0.0042 -0.0108 -0.0372 60 F :g500 0.0017 0.0000 -0.0027 -0.0026 0.0003 -0.0031 -0.0202 Orbital 15 10 B :dxx -0.3512 11 B :dyy 0.3512 13 B :dxx 2.4607 14 B :dyy -2.4607 16 B :dxx -0.5846 17 B :dyy 0.5846 22 B :fxxz 0.0396 23 B :fyyz -0.0396 25 B :g500 -0.1859 27 B :g500 -0.1871 28 B :g500 0.1859 29 B :g500 0.1871 46 F :dxx 0.0189 47 F :dyy -0.0189 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1053 -0.7429 0.5589 -0.1362 1.3730 -0.0630 -0.0578 2 B :px -0.0034 -0.1203 -0.9083 -0.1076 2.4917 0.0034 0.0117 3 B :px 0.0347 0.6483 4.4436 0.5271 -11.0072 -0.0777 0.0065 4 B :px -0.0008 -0.5357 -1.9392 -0.1704 1.1074 -0.4144 -0.0821 5 B :dxz -0.0040 0.0095 0.0039 -0.2831 -0.0255 0.0312 -0.6744 6 B :dxz -0.0095 -0.0573 -0.0077 1.6237 0.1783 -0.2819 4.7476 7 B :dxz -0.0221 0.0431 -0.0082 -1.4958 -0.2098 -0.6540 -1.3063 8 B :fxxx -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008 9 B :fxyy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008 10 B :fxzz -0.0021 -0.0034 -0.0230 -0.0035 0.0522 0.0065 -0.0070 11 B :fxxx -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257 12 B :fxyy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257 13 B :fxzz -0.0102 -0.0626 -0.4373 -0.0540 1.1564 -0.0629 0.0778 14 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554 15 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554 16 B :g500 -0.0015 0.0052 0.0012 -0.1348 -0.0134 0.0222 -0.3585 17 F :px -0.9408 0.2006 -0.0217 0.2346 0.0245 -0.4260 -0.2473 18 F :px 0.0069 0.0268 0.0310 -0.0214 0.0418 0.8608 0.1406 19 F :px 0.0069 -0.1312 -0.1473 0.1334 -0.1839 -3.9703 -0.6003 20 F :px -0.0435 0.1072 0.0575 0.2356 0.2524 2.3636 0.5780 22 F :dxz 0.0025 0.0011 -0.0018 0.0020 0.0007 0.0035 -0.0124 23 F :dxz 0.0130 0.0041 -0.0089 0.0022 0.0001 0.0009 -0.0678 24 F :fxxx -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007 25 F :fxyy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007 26 F :fxzz -0.0007 0.0007 0.0006 -0.0004 0.0013 0.0172 0.0037 27 F :fxxx -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584 28 F :fxyy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584 29 F :fxzz -0.0031 0.0140 0.0176 -0.0198 0.0163 0.4119 0.0454 Orbital 8 9 10 11 1 B :px -0.0000 0.0920 1.1319 0.0882 2 B :px 0.0000 0.1080 -2.1198 -0.0557 3 B :px 0.0000 -0.4275 10.0430 0.1198 4 B :px 0.0000 -0.1226 -1.2568 -0.1784 5 B :dxz 0.0000 -0.1871 0.0100 0.1772 6 B :dxz -0.0000 1.3065 -0.0130 -1.2249 7 B :dxz -0.0000 -0.6792 0.0867 -0.3930 8 B :fxxx -0.0257 -0.0175 -0.0727 -0.0143 9 B :fxyy 0.0772 -0.0175 -0.0727 -0.0143 10 B :fxzz -0.0000 0.0765 -0.0829 0.0608 11 B :fxxx 0.2173 0.2031 -1.4889 0.0225 12 B :fxyy -0.6519 0.2031 -1.4889 0.0225 13 B :fxzz -0.0000 -0.7016 -1.4049 -0.6054 14 B :g500 0.0007 -0.0967 0.0003 0.0709 15 B :g500 -0.0022 -0.0967 0.0003 0.0709 16 B :g500 0.0000 -0.1004 0.0002 0.1183 17 F :px 0.0000 0.1024 0.0386 0.2470 18 F :px -0.0000 -0.0189 -0.0099 0.6945 19 F :px -0.0000 0.0675 0.0477 -3.0596 20 F :px 0.0000 0.5808 -0.1610 1.2349 22 F :dxz 0.0000 0.0075 0.0069 -0.1329 23 F :dxz 0.0000 0.0802 0.0465 -1.2825 24 F :fxxx -0.0001 0.0010 0.0002 0.0141 25 F :fxyy 0.0003 0.0010 0.0002 0.0141 26 F :fxzz 0.0000 -0.0050 -0.0009 0.0139 27 F :fxxx 0.0009 -0.0143 -0.0045 0.3281 28 F :fxyy -0.0028 -0.0143 -0.0045 0.3281 29 F :fxzz 0.0000 0.0151 -0.0005 0.3270 30 F :g500 -0.0000 0.0018 -0.0007 0.0261 31 F :g500 0.0001 0.0018 -0.0007 0.0261 32 F :g500 -0.0000 0.0005 -0.0007 0.0251 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1053 -0.7429 0.5589 -0.1362 1.3730 -0.0630 -0.0578 2 B :py -0.0034 -0.1203 -0.9083 -0.1076 2.4917 0.0034 0.0117 3 B :py 0.0347 0.6483 4.4436 0.5271 -11.0072 -0.0777 0.0065 4 B :py -0.0008 -0.5357 -1.9392 -0.1704 1.1074 -0.4144 -0.0821 5 B :dyz -0.0040 0.0095 0.0039 -0.2831 -0.0255 0.0312 -0.6744 6 B :dyz -0.0095 -0.0573 -0.0077 1.6237 0.1783 -0.2819 4.7476 7 B :dyz -0.0221 0.0431 -0.0082 -1.4958 -0.2098 -0.6540 -1.3063 8 B :fxxy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008 9 B :fyyy -0.0002 -0.0047 -0.0229 -0.0032 0.0554 -0.0023 0.0008 10 B :fyzz -0.0021 -0.0034 -0.0230 -0.0035 0.0522 0.0065 -0.0070 11 B :fxxy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257 12 B :fyyy -0.0022 -0.0675 -0.4321 -0.0574 1.1447 0.0049 -0.0257 13 B :fyzz -0.0102 -0.0626 -0.4373 -0.0540 1.1564 -0.0629 0.0778 14 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554 15 B :g500 0.0001 0.0048 0.0011 -0.1354 -0.0139 0.0221 -0.3554 16 B :g500 -0.0015 0.0052 0.0012 -0.1348 -0.0134 0.0222 -0.3585 17 F :py -0.9408 0.2006 -0.0217 0.2346 0.0245 -0.4260 -0.2473 18 F :py 0.0069 0.0268 0.0310 -0.0214 0.0418 0.8608 0.1406 19 F :py 0.0069 -0.1312 -0.1473 0.1334 -0.1839 -3.9703 -0.6003 20 F :py -0.0435 0.1072 0.0575 0.2356 0.2524 2.3636 0.5780 22 F :dyz 0.0025 0.0011 -0.0018 0.0020 0.0007 0.0035 -0.0124 23 F :dyz 0.0130 0.0041 -0.0089 0.0022 0.0001 0.0009 -0.0678 24 F :fxxy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007 25 F :fyyy -0.0006 0.0008 0.0008 -0.0014 0.0005 0.0185 0.0007 26 F :fyzz -0.0007 0.0007 0.0006 -0.0004 0.0013 0.0172 0.0037 27 F :fxxy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584 28 F :fyyy -0.0009 0.0140 0.0151 -0.0141 0.0190 0.4076 0.0584 29 F :fyzz -0.0031 0.0140 0.0176 -0.0198 0.0163 0.4119 0.0454 Orbital 8 9 10 11 1 B :py -0.0000 0.0920 1.1319 0.0882 2 B :py 0.0000 0.1080 -2.1198 -0.0557 3 B :py 0.0000 -0.4275 10.0430 0.1198 4 B :py 0.0000 -0.1226 -1.2568 -0.1784 5 B :dyz 0.0000 -0.1871 0.0100 0.1772 6 B :dyz -0.0000 1.3065 -0.0130 -1.2249 7 B :dyz -0.0000 -0.6792 0.0867 -0.3930 8 B :fxxy 0.0772 -0.0175 -0.0727 -0.0143 9 B :fyyy -0.0257 -0.0175 -0.0727 -0.0143 10 B :fyzz 0.0000 0.0765 -0.0829 0.0608 11 B :fxxy -0.6519 0.2031 -1.4889 0.0225 12 B :fyyy 0.2173 0.2031 -1.4889 0.0225 13 B :fyzz -0.0000 -0.7016 -1.4049 -0.6054 14 B :g500 -0.0022 -0.0967 0.0003 0.0709 15 B :g500 0.0007 -0.0967 0.0003 0.0709 16 B :g500 0.0000 -0.1004 0.0002 0.1183 17 F :py 0.0000 0.1024 0.0386 0.2470 18 F :py 0.0000 -0.0189 -0.0099 0.6945 19 F :py -0.0000 0.0675 0.0477 -3.0596 20 F :py 0.0000 0.5808 -0.1610 1.2349 22 F :dyz 0.0000 0.0075 0.0069 -0.1329 23 F :dyz 0.0000 0.0802 0.0465 -1.2825 24 F :fxxy 0.0003 0.0010 0.0002 0.0141 25 F :fyyy -0.0001 0.0010 0.0002 0.0141 26 F :fyzz -0.0000 -0.0050 -0.0009 0.0139 27 F :fxxy -0.0028 -0.0143 -0.0045 0.3281 28 F :fyyy 0.0009 -0.0143 -0.0045 0.3281 29 F :fyzz 0.0000 0.0151 -0.0005 0.3270 30 F :g500 0.0001 0.0018 -0.0007 0.0261 31 F :g500 -0.0000 0.0018 -0.0007 0.0261 32 F :g500 -0.0000 0.0005 -0.0007 0.0251 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2590 0.7024 0.0621 -0.0255 1.6138 0.0000 0.0079 2 B :dxy -1.4772 -4.9215 -0.4422 0.0876 -7.0194 -0.0000 -0.0518 3 B :dxy 1.3211 1.1691 0.0693 -0.1447 0.8555 0.0000 0.0289 4 B :fxyz 0.0005 0.0058 -0.1176 0.0370 0.0129 -0.0000 0.1049 5 B :fxyz 0.0036 -0.0792 0.9881 -0.4583 -0.0216 0.0000 -0.0296 6 B :g500 0.1240 0.3718 0.0330 -0.0169 0.7290 -0.2887 -0.0992 7 B :g500 0.1240 0.3718 0.0330 -0.0169 0.7290 0.2887 -0.0992 8 B :g500 0.1233 0.3741 0.0399 0.0312 0.7308 -0.0000 0.6259 10 F :dxy 0.0019 -0.0031 0.0147 0.0967 0.0032 -0.0000 -0.0217 11 F :dxy 0.0041 -0.0377 0.2150 1.0572 0.0466 -0.0000 -0.1819 12 F :fxyz 0.0000 0.0005 -0.0019 -0.0001 0.0005 -0.0000 0.0253 13 F :fxyz -0.0017 0.0006 0.0025 0.0010 -0.0005 -0.0000 -0.2214 14 F :g500 0.0003 0.0007 -0.0038 -0.0230 -0.0013 -0.0002 0.0001 15 F :g500 0.0003 0.0007 -0.0038 -0.0230 -0.0013 0.0002 0.0001 16 F :g500 0.0005 0.0010 -0.0045 -0.0224 -0.0002 -0.0000 0.0066 Orbital 8 9 10 1 B :dxy 0.0086 -0.0850 0.3386 2 B :dxy -0.0995 0.5409 5.5285 3 B :dxy 0.0219 -0.0578 -0.5094 4 B :fxyz -1.1968 -0.0410 -0.0130 5 B :fxyz 0.5840 0.1538 0.0104 6 B :g500 0.0024 -0.0876 -0.6998 7 B :g500 0.0024 -0.0876 -0.6998 8 B :g500 0.0679 0.1679 -0.6985 9 F :dxy -0.0015 -0.0331 0.0026 10 F :dxy -0.0227 -0.0228 -0.0001 11 F :dxy -0.0873 0.0249 -0.0195 12 F :fxyz 0.0012 -0.0876 0.0001 13 F :fxyz -0.0234 1.0233 -0.0041 14 F :g500 -0.0000 -0.0228 0.0022 15 F :g500 -0.0000 -0.0228 0.0022 16 F :g500 -0.0030 -0.0205 -0.0007 Total CPU time used in SIRIUS : 2.42 seconds Total wall time used in SIRIUS : 0.87 seconds Date and time (Linux) : Wed Jan 22 09:56:29 2020 Host name : nazare070.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5006627517639828 Iter. 1: Coupled cluster CC2 energy : -124.5000344209244076 Iter. 2: Coupled cluster CC2 energy : -124.5073413589607014 Iter. 3: Coupled cluster CC2 energy : -124.5112914304218918 Iter. 4: Coupled cluster CC2 energy : -124.5122726058251743 Iter. 5: Coupled cluster CC2 energy : -124.5124937354352994 Iter. 6: Coupled cluster CC2 energy : -124.5126271358750927 Iter. 7: Coupled cluster CC2 energy : -124.5126674365567396 Iter. 8: Coupled cluster CC2 energy : -124.5126598569217293 Iter. 9: Coupled cluster CC2 energy : -124.5126587455927307 Iter. 10: Coupled cluster CC2 energy : -124.5126577693285839 Iter. 11: Coupled cluster CC2 energy : -124.5126574368619146 Iter. 12: Coupled cluster CC2 energy : -124.5126568828498250 Iter. 13: Coupled cluster CC2 energy : -124.5126566315750409 Iter. 14: Coupled cluster CC2 energy : -124.5126564246166794 Iter. 15: Coupled cluster CC2 energy : -124.5126563566875575 Iter. 16: Coupled cluster CC2 energy : -124.5126563385656908 Iter. 17: Coupled cluster CC2 energy : -124.5126563413977152 CC2 energy converged to within 0.10D-07 is -124.512656341398 Final 2-norm of the CC vector function: 5.92771368D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0673243470 Total MP2 energy: -124.5006627518 Total CC2 energy: -124.5126563414 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2226919134 6.0597552165 2 0.2241694068 6.0999598559 3 0.3331740029 9.0661258005 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.289964427977210 @@ 1 2 -124.288486934621716 @@ 1 3 -124.179482338542087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0965 % Double Excitation Contribution : 9.9035 % ||T1||/||T2|| : 3.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.642560 | | 3 3 | 1 1 | 307 | | -0.642518 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.066791 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.066786 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.101236 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.101229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.189838 Printed all double excitations greater than 0.062940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7377 % Double Excitation Contribution : 12.2623 % ||T1||/||T2|| : 2.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.619896 | | 3 3 | 1 1 | 307 | | 0.619972 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.098894 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.167147 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9034 Printed all single excitations greater than 0.187337 Printed all double excitations greater than 0.070035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6581 % Double Excitation Contribution : 5.3419 % ||T1||/||T2|| : 4.2095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.805572 | | 1 1 | 2 5 | 222 | | -0.386287 | | 1 1 | 3 5 | 223 | | -0.278933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | -0.050360 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.056318 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.056318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046225 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2165904218 5.8937251844 2 0.2214309254 6.0254419878 3 0.2423715801 6.5952661884 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.296065919574772 @@ 1 2 -124.291225415970217 @@ 1 3 -124.270284761270801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2428 % Double Excitation Contribution (+/-): 1.9241 % / 1.8331 % ||T1||/||T2|| : 5.0612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.662393 | | 3 3 | 1 1 | 307 | | 0.662452 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.078945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9982 % Double Excitation Contribution (+/-): 1.2269 % / 2.7749 % ||T1||/||T2|| : 4.8978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.663313 | | 3 3 | 1 1 | 307 | | -0.663190 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.087794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1307 % Double Excitation Contribution (+/-): 0.2598 % / 0.6095 % ||T1||/||T2|| : 10.6788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.581929 | | 1 1 | 2 5 | 222 | | -0.578329 | | 1 1 | 3 5 | 223 | | -0.547297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.006188 | | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.005104 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006908 | | 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.006614 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | -0.008855 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.009086 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.010272 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.004239 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (-) 26044 | -0.004050 | | 1 1 1 1 | 15 1 5 4 | 235 166 | (-) 27661 | -0.005212 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.010063 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.007148 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.004028 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.006573 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.005165 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.012320 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.005038 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005073 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004051 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.004403 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.004069 | | 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | 0.004071 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005853 | | 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | -0.004812 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.004185 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.010616 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.006789 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.003833 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | -0.004305 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.004603 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.005944 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.004560 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.003839 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.005564 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.007913 | | 1 1 1 1 | 15 3 5 5 | 235 223 | (-) 27718 | -0.004055 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.013812 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.014860 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.006049 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.006851 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (+) 39226 | -0.006489 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.006980 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.012810 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.014681 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.003733 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.005857 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.006605 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.006242 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006806 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.010823 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.010981 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.004658 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | -0.005350 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004905 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005176 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.003791 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004022 | | 2 1 2 1 | 1 15 1 5 | 276 235 | (+) 38185 | -0.003764 | | 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | -0.004308 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.013812 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.014861 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.006049 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.006851 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (+) 48371 | -0.006489 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.006980 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.012810 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.014681 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.003733 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.005857 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.006605 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.006242 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006806 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.010823 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.010982 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.004658 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | -0.005349 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004905 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005176 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.003791 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004022 | | 3 1 3 1 | 1 15 1 5 | 307 235 | (+) 47206 | -0.003764 | | 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | -0.004308 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.006539 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.006127 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.004438 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.004472 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.003859 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.007820 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.005158 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.006539 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.006127 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.004438 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.004472 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.003859 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.007820 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.005159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.003729 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1982255978 5.3939929010 2 0.3321630363 9.0386160012 3 0.3688516743 10.0369646247 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.314430743632755 @@ 2 2 -124.180493305093151 @@ 2 3 -124.143804667139918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1156 % Double Excitation Contribution : 5.8844 % ||T1||/||T2|| : 3.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.233389 | | 2 1 | 1 5 | 125 | | 0.893797 | | 2 1 | 2 5 | 126 | | -0.256461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.053937 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069940 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064914 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.073760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194026 Printed all double excitations greater than 0.048516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1219 % Double Excitation Contribution : 8.8781 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.596989 | | 1 2 | 2 1 | 157 | | 0.608637 | | 1 2 | 3 1 | 158 | | 0.371821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.081253 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.068853 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.083628 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.069356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.190916 Printed all double excitations greater than 0.059592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2666 % Double Excitation Contribution : 7.7334 % ||T1||/||T2|| : 3.4541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.860918 | | 2 1 | 2 4 | 95 | | -0.230563 | | 2 1 | 1 5 | 125 | | 0.285580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.055830 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.060558 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.079097 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.065927 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.065206 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.057722 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.073056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.192111 Printed all double excitations greater than 0.055618 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1095136296 2.9800174521 2 0.3050652173 8.3012468374 3 0.3205014923 8.7212892477 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.403142711769050 @@ 2 2 -124.207591124086164 @@ 2 3 -124.192154849066441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3934 % Double Excitation Contribution (+/-): 0.1484 % / 0.4582 % ||T1||/||T2|| : 12.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915186 | | 2 1 | 2 5 | 126 | | -0.353136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.015592 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.018316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0603 % Double Excitation Contribution (+/-): 0.7922 % / 2.1475 % ||T1||/||T2|| : 5.7461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.236733 | | 1 2 | 2 1 | 157 | | 0.207637 | | 2 1 | 1 4 | 94 | | 0.848319 | | 2 1 | 2 4 | 95 | | -0.285083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.036584 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.038327 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039542 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.040237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0936 % Double Excitation Contribution (+/-): 0.7587 % / 2.1477 % ||T1||/||T2|| : 5.7798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.583217 | | 1 2 | 2 1 | 157 | | -0.589726 | | 1 2 | 3 1 | 158 | | -0.384371 | | 2 1 | 1 4 | 94 | | 0.309374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.037999 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.036970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034096 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1982255978 5.3939929010 2 0.3321630363 9.0386160012 3 0.3688516743 10.0369646247 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.314430743632755 @@ 3 2 -124.180493305093151 @@ 3 3 -124.143804667139904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1156 % Double Excitation Contribution : 5.8844 % ||T1||/||T2|| : 3.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.233389 | | 3 1 | 1 5 | 125 | | 0.893797 | | 3 1 | 2 5 | 126 | | -0.256461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.053937 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069940 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073760 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194026 Printed all double excitations greater than 0.048516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1219 % Double Excitation Contribution : 8.8781 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.596989 | | 1 3 | 2 1 | 173 | | 0.608637 | | 1 3 | 3 1 | 174 | | 0.371821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.068853 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.081253 | | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.069356 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.083628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.190916 Printed all double excitations greater than 0.059592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2666 % Double Excitation Contribution : 7.7334 % ||T1||/||T2|| : 3.4541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.860918 | | 3 1 | 2 4 | 95 | | -0.230563 | | 3 1 | 1 5 | 125 | | 0.285580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.055830 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.065206 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.065927 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.079097 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.060558 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.057722 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.073056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.192111 Printed all double excitations greater than 0.055618 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1095136296 2.9800174521 2 0.3050652173 8.3012468374 3 0.3205014923 8.7212892477 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.403142711769036 @@ 3 2 -124.207591124086164 @@ 3 3 -124.192154849066426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3934 % Double Excitation Contribution (+/-): 0.1484 % / 0.4582 % ||T1||/||T2|| : 12.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915186 | | 3 1 | 2 5 | 126 | | -0.353136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.015592 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.018316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0603 % Double Excitation Contribution (+/-): 0.7922 % / 2.1475 % ||T1||/||T2|| : 5.7461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.236733 | | 1 3 | 2 1 | 173 | | 0.207637 | | 3 1 | 1 4 | 94 | | 0.848319 | | 3 1 | 2 4 | 95 | | -0.285083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.036584 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.040237 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039542 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.038327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0936 % Double Excitation Contribution (+/-): 0.7587 % / 2.1477 % ||T1||/||T2|| : 5.7798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.583217 | | 1 3 | 2 1 | 173 | | -0.589726 | | 1 3 | 3 1 | 174 | | -0.384371 | | 3 1 | 1 4 | 94 | | 0.309374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.037999 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.036970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034096 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2226918069 6.0597523178 2 0.2244818320 6.1084613794 3 0.4619544853 12.5704209879 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.289964534503639 @@ 4 2 -124.288174509372240 @@ 4 3 -124.050701856065842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2311 % Double Excitation Contribution : 11.7689 % ||T1||/||T2|| : 2.7381 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 | 112 | | 0.635818 | | 3 2 | 1 1 | 81 | | 0.635888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.096430 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096421 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.103929 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.103938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.187863 Printed all double excitations greater than 0.068612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8981 % Double Excitation Contribution : 11.1019 % ||T1||/||T2|| : 2.8298 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 | 112 | | -0.638456 | | 3 2 | 1 1 | 81 | | 0.638468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092834 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.092832 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.092832 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.092834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.188572 Printed all double excitations greater than 0.066639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8259 % Double Excitation Contribution : 11.1741 % ||T1||/||T2|| : 2.8194 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 | 112 | | 0.189470 | | 2 3 | 2 1 | 113 | | 0.632764 | | 3 2 | 1 1 | 81 | | 0.189514 | | 3 2 | 2 1 | 82 | | 0.632919 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.099167 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.089307 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.089287 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.099144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.188495 Printed all double excitations greater than 0.066856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2214315277 6.0254583756 2 0.2242174687 6.1012676861 3 0.4625621630 12.5869567379 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.291224813729755 @@ 4 2 -124.288438872745118 @@ 4 3 -124.050094178416145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9982 % Double Excitation Contribution (+/-): 1.2269 % / 2.7749 % ||T1||/||T2|| : 4.8978 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 | 112 | | 0.663236 | | 3 2 | 1 1 | 81 | | 0.663265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041935 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041934 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045861 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7440 % Double Excitation Contribution (+/-): 1.2512 % / 3.0048 % ||T1||/||T2|| : 4.7430 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 | 112 | | -0.662812 | | 3 2 | 1 1 | 81 | | 0.662857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044243 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.044240 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.052083 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5528 % Double Excitation Contribution (+/-): 1.5088 % / 2.9384 % ||T1||/||T2|| : 4.6353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.657577 | | 3 2 | 2 1 | 82 | | 0.657688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.051178 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.046058 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.046048 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.051168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.195502 Printed all double excitations greater than 0.042177 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5126563413977152 Iter. 1: Coupled cluster CCSD energy : -124.4948637699135077 Iter. 2: Coupled cluster CCSD energy : -124.5041814557527005 Iter. 3: Coupled cluster CCSD energy : -124.5113840897553672 Iter. 4: Coupled cluster CCSD energy : -124.5105668580945917 Iter. 5: Coupled cluster CCSD energy : -124.5106805740091289 Iter. 6: Coupled cluster CCSD energy : -124.5105375576979299 Iter. 7: Coupled cluster CCSD energy : -124.5104794038858955 Iter. 8: Coupled cluster CCSD energy : -124.5104730631026939 Iter. 9: Coupled cluster CCSD energy : -124.5104769949481636 Iter. 10: Coupled cluster CCSD energy : -124.5104741676143050 Iter. 11: Coupled cluster CCSD energy : -124.5104747007656414 Iter. 12: Coupled cluster CCSD energy : -124.5104745919719278 Iter. 13: Coupled cluster CCSD energy : -124.5104746707297636 Iter. 14: Coupled cluster CCSD energy : -124.5104744427310663 Iter. 15: Coupled cluster CCSD energy : -124.5104744176313289 Iter. 16: Coupled cluster CCSD energy : -124.5104744581196030 Iter. 17: Coupled cluster CCSD energy : -124.5104744561071328 CCSD energy converged to within 0.10D-07 is -124.510474456107 Final 2-norm of the CC vector function: 9.76968322D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0673243470 Total RSTAR energy: -124.5126563414 Total CCSD energy: -124.5104744561 +--------------------------------------------+ ! 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: 118745 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 0.2608516528 7.0981345448 2 0.2775843485 7.5534543566 3 0.3480250165 9.4702424376 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.249622803357084 @@ 1 2 -124.232890107646298 @@ 1 3 -124.162449439646082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0795 % Double Excitation Contribution : 7.9205 % ||T1||/||T2|| : 3.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.650769 | | 3 3 | 1 1 | 307 | | -0.650769 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.067091 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.067091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.191916 Printed all double excitations greater than 0.056287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4611 % Double Excitation Contribution : 7.5389 % ||T1||/||T2|| : 3.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.279550 | | 1 1 | 2 5 | 222 | | 0.213025 | | 1 1 | 3 5 | 223 | | 0.218078 | | 2 2 | 1 1 | 276 | | 0.579932 | | 3 3 | 1 1 | 307 | | 0.579932 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.075147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.054914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9439 % Double Excitation Contribution : 8.0561 % ||T1||/||T2|| : 3.3783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.753976 | | 1 1 | 2 5 | 222 | | -0.278116 | | 1 1 | 3 5 | 223 | | -0.225160 | | 2 2 | 1 1 | 276 | | 0.291332 | | 3 3 | 1 1 | 307 | | 0.291332 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061764 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.066977 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.066232 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.066232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191775 Printed all double excitations greater than 0.056767 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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 0.2443105157 6.6480273105 2 0.2494531034 6.7879642385 3 0.2567672061 6.9869910967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.266163940362489 @@ 1 2 -124.261021352724029 @@ 1 3 -124.253707250042623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8248 % Double Excitation Contribution (+/-): 0.2878 % / 0.8875 % ||T1||/||T2|| : 9.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.558838 | | 1 1 | 2 5 | 222 | | -0.541215 | | 1 1 | 3 5 | 223 | | -0.537078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.005345 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005879 | | 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.007047 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | -0.011312 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.010341 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.011685 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.004727 | | 1 1 1 1 | 15 1 5 4 | 235 166 | (-) 27661 | -0.004857 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.009178 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.006530 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.005262 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.009946 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.016023 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.004878 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.005530 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005019 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.007912 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.005655 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005252 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (+) 25593 | 0.004794 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.005525 | | 1 1 1 1 | 11 3 5 4 | 231 168 | (-) 26733 | 0.004367 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005724 | | 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | -0.004852 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.005709 | | 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | 0.004827 | | 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | 0.004711 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.011325 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.004526 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.008894 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.004724 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | -0.006096 | | 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.005220 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.004864 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.006129 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.007241 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006107 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005642 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.008045 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.005430 | | 1 1 1 1 | 11 3 5 5 | 231 223 | (-) 26788 | 0.004345 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010517 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.012618 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009138 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.005790 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.005161 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (+) 39226 | -0.004783 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.005971 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.008740 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.011671 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.004814 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.004890 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.005435 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.013572 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.007076 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.006064 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | -0.004658 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.004684 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005822 | | 2 1 2 1 | 1 8 1 4 | 276 173 | (+) 38123 | -0.005080 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.004628 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006463 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.005019 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | -0.009089 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.005304 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009219 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.009671 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | -0.004850 | | 2 1 2 1 | 1 6 1 5 | 276 226 | (-) 38176 | -0.004504 | | 2 1 2 1 | 1 13 1 5 | 276 233 | (-) 38183 | 0.004707 | | 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | -0.004636 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.012618 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009138 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.005790 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.005161 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (+) 48371 | -0.004783 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.005971 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.008740 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.011671 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.004814 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.004890 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.005435 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.013572 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.007076 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.006064 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | -0.004658 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.004684 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005822 | | 3 1 3 1 | 1 8 1 4 | 307 173 | (+) 47144 | -0.005080 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.004628 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006463 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.005019 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | -0.009089 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.005304 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009219 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.009671 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | -0.004850 | | 3 1 3 1 | 1 6 1 5 | 307 226 | (-) 47197 | -0.004504 | | 3 1 3 1 | 1 13 1 5 | 307 233 | (-) 47204 | 0.004707 | | 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | -0.004636 | | 2 2 2 2 | 5 1 1 1 | 280 276 | (-) 39336 | 0.005056 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.010406 | | 3 3 3 3 | 5 1 1 1 | 311 307 | (-) 48512 | 0.005056 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.011065 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005908 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.010847 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.007762 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.007324 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006237 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005110 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.005855 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005806 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.011482 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006760 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.005553 | | 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | -0.004434 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.007222 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | 0.006680 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.006550 | | 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.005005 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.004340 | | 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | -0.005005 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.011065 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005908 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.010847 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.007762 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.007324 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006237 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005110 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.005855 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005806 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.011482 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006760 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.005553 | | 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | -0.005005 | | 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | -0.004434 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.007222 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | 0.006680 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.006550 | | 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.005005 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.004340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.004336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7063 % Double Excitation Contribution (+/-): 0.8546 % / 1.4391 % ||T1||/||T2|| : 6.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.260900 | | 1 1 | 2 5 | 222 | | 0.250416 | | 1 1 | 3 5 | 223 | | 0.241547 | | 2 2 | 1 1 | 276 | | 0.598404 | | 3 3 | 1 1 | 307 | | 0.598404 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.030836 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.030836 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.034047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197693 Printed all double excitations greater than 0.030290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2524 % Double Excitation Contribution (+/-): 0.8065 % / 1.9412 % ||T1||/||T2|| : 5.9494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.667889 | | 3 3 | 1 1 | 307 | | -0.667889 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033415 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.035100 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.033415 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.035100 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033152 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.2052062725 5.5839467246 2 0.3399654178 9.2509296021 3 0.3758418739 10.2271776331 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.305268183559477 @@ 2 2 -124.170509038298718 @@ 2 3 -124.134632582197810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3484 % Double Excitation Contribution : 6.6516 % ||T1||/||T2|| : 3.7462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.193588 | | 2 1 | 1 5 | 125 | | 0.896693 | | 2 1 | 2 5 | 126 | | -0.262647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056115 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.086018 | | 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | -0.052143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193234 Printed all double excitations greater than 0.051581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3453 % Double Excitation Contribution : 8.6547 % ||T1||/||T2|| : 3.2488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.589916 | | 1 2 | 2 1 | 157 | | 0.559586 | | 1 2 | 3 1 | 158 | | 0.440987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | -0.065739 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.071809 | | 2 1 1 1 | 21 16 1 5 | 21 236 | 53131 | 0.061200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.191149 Printed all double excitations greater than 0.058838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0867 % Double Excitation Contribution : 11.9133 % ||T1||/||T2|| : 2.7192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.853060 | | 2 1 | 2 4 | 95 | | -0.223524 | | 2 1 | 1 5 | 125 | | 0.215076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076744 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.085588 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.091915 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.124276 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.149020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187709 Printed all double excitations greater than 0.069031 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1172434953 3.1903577971 2 0.3145467696 8.5592530007 3 0.3277283807 8.9179428843 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.393230960791684 @@ 2 2 -124.195927686466575 @@ 2 3 -124.182746075385936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3171 % Double Excitation Contribution (+/-): 0.1041 % / 0.5788 % ||T1||/||T2|| : 12.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.913396 | | 2 1 | 2 5 | 126 | | -0.352957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.018513 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.017935 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2687 % Double Excitation Contribution (+/-): 0.4481 % / 2.2832 % ||T1||/||T2|| : 5.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.335901 | | 1 2 | 2 1 | 157 | | 0.298763 | | 1 2 | 3 1 | 158 | | 0.273489 | | 2 1 | 1 4 | 94 | | 0.762250 | | 2 1 | 2 4 | 95 | | -0.257217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.044232 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035824 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.046017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4370 % Double Excitation Contribution (+/-): 0.4023 % / 2.1607 % ||T1||/||T2|| : 6.1658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.527018 | | 1 2 | 2 1 | 157 | | -0.504900 | | 1 2 | 3 1 | 158 | | -0.404836 | | 2 1 | 1 4 | 94 | | 0.464308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.032899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032018 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.2052062725 5.5839467246 2 0.3399654178 9.2509296021 3 0.3758418739 10.2271776331 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.305268183559477 @@ 3 2 -124.170509038298746 @@ 3 3 -124.134632582197810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3484 % Double Excitation Contribution : 6.6516 % ||T1||/||T2|| : 3.7462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.193588 | | 3 1 | 1 5 | 125 | | 0.896693 | | 3 1 | 2 5 | 126 | | -0.262647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056115 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.086018 | | 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | -0.052143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193234 Printed all double excitations greater than 0.051581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3453 % Double Excitation Contribution : 8.6547 % ||T1||/||T2|| : 3.2488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.589916 | | 1 3 | 2 1 | 173 | | 0.559586 | | 1 3 | 3 1 | 174 | | 0.440987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.071809 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | -0.065739 | | 1 1 3 1 | 44 39 1 5 | 215 259 | 58523 | 0.061200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.191149 Printed all double excitations greater than 0.058838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0867 % Double Excitation Contribution : 11.9133 % ||T1||/||T2|| : 2.7192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.853060 | | 3 1 | 2 4 | 95 | | -0.223524 | | 3 1 | 1 5 | 125 | | 0.215076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076744 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.085588 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.091915 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.124276 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.149020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187709 Printed all double excitations greater than 0.069031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1172434953 3.1903577971 2 0.3145467696 8.5592530007 3 0.3277283807 8.9179428843 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.393230960791698 @@ 3 2 -124.195927686466590 @@ 3 3 -124.182746075385950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3171 % Double Excitation Contribution (+/-): 0.1041 % / 0.5788 % ||T1||/||T2|| : 12.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.913396 | | 3 1 | 2 5 | 126 | | -0.352957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.018513 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.017935 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2687 % Double Excitation Contribution (+/-): 0.4481 % / 2.2832 % ||T1||/||T2|| : 5.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.335901 | | 1 3 | 2 1 | 173 | | 0.298763 | | 1 3 | 3 1 | 174 | | 0.273489 | | 3 1 | 1 4 | 94 | | 0.762250 | | 3 1 | 2 4 | 95 | | -0.257217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.044232 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035824 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.046017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4370 % Double Excitation Contribution (+/-): 0.4023 % / 2.1607 % ||T1||/||T2|| : 6.1658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.527018 | | 1 3 | 2 1 | 173 | | -0.504900 | | 1 3 | 3 1 | 174 | | -0.404836 | | 3 1 | 1 4 | 94 | | 0.464308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.032899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032018 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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 0.2608523917 7.0981546519 2 0.2629099000 7.1541423012 3 0.4170697010 11.3490438760 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.249622064433638 @@ 4 2 -124.247564556118050 @@ 4 3 -124.093404755115046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3303 % Double Excitation Contribution : 8.6697 % ||T1||/||T2|| : 3.2457 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 | 112 | | 0.648103 | | 3 2 | 1 1 | 81 | | 0.648103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.066803 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.059038 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.059038 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.066803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.191134 Printed all double excitations greater than 0.058889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3639 % Double Excitation Contribution : 7.6361 % ||T1||/||T2|| : 3.4779 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 | 112 | | -0.651930 | | 3 2 | 1 1 | 81 | | 0.651931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.067498 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.067498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192212 Printed all double excitations greater than 0.055267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0723 % Double Excitation Contribution : 86.9277 % ||T1||/||T2|| : 0.3878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | -0.327796 | | 4 1 | 2 5 | 66 | | 0.108015 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.780638 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.272131 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.272131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.072311 Printed all double excitations greater than 0.186470 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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 0.2567660859 6.9869606167 2 0.2606781800 7.0934141118 3 0.3975209226 10.8170945566 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.253708370165327 @@ 4 2 -124.249796276081653 @@ 4 3 -124.112953533498271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2523 % Double Excitation Contribution (+/-): 0.8064 % / 1.9412 % ||T1||/||T2|| : 5.9493 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 | 112 | | 0.667894 | | 3 2 | 1 1 | 81 | | 0.667893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.033414 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.035102 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.033414 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.035102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8960 % Double Excitation Contribution (+/-): 0.8129 % / 2.2910 % ||T1||/||T2|| : 5.5872 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 | 112 | | -0.667659 | | 3 2 | 1 1 | 81 | | 0.667659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.019698 | | 3 2 1 1 | 2 1 5 4 | 126 94 | (-) 21144 | 0.007752 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | -0.019698 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.032233 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.013030 | | 3 2 1 1 | 1 2 4 5 | 94 126 | (-) 28344 | 0.007752 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.013030 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | 0.008616 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.008516 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011257 | | 4 2 2 1 | 10 1 1 5 | 165 125 | (-) 28189 | -0.007792 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.011257 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007792 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.011257 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007792 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.008616 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.008516 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.011257 | | 3 1 1 2 | 1 26 5 1 | 125 181 | (-) 40805 | 0.007792 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007481 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008664 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.013546 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.012955 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.018940 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.010867 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.013886 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.020350 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.019362 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.024962 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.027198 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.033391 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.035143 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007481 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008017 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.011442 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.010592 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013760 | | 4 1 1 1 | 7 27 5 4 | 71 192 | (-) 78269 | 0.009443 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.021572 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010529 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014471 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.012019 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.014777 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008159 | | 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | 0.007256 | | 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.007753 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.007560 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007481 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008017 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.011442 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.010592 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.013760 | | 4 1 1 1 | 10 46 1 5 | 10 266 | (-) 88716 | -0.009443 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.021572 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014471 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.014777 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008159 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | 0.010221 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.012074 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009437 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008974 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | -0.008339 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.010529 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.008664 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.013546 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.012955 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.018940 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.010867 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.013886 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.029376 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.018112 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.020443 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010219 | | 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | 0.009438 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | 0.007481 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029376 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.018112 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.020443 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010219 | | 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | -0.009438 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | -0.010221 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.012074 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.009437 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.008974 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.008339 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.020350 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.019362 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.024962 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.027198 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.033391 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.035143 | | 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | -0.007256 | | 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | 0.007753 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.007560 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.012019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.007047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6805 % Double Excitation Contribution (+/-): 3.8271 % / 91.4925 % ||T1||/||T2|| : 0.2216 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 | 112 | | -0.148587 | | 3 2 | 1 1 | 81 | | 0.148587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.802642 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.297512 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.297512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.043269 Printed all double excitations greater than 0.195263 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5104744561071328 Iter. 1: Coupled cluster CC3 energy : -124.5299541396704939 Iter. 2: Coupled cluster CC3 energy : -124.5288353678035946 Iter. 3: Coupled cluster CC3 energy : -124.5300949076960535 Iter. 4: Coupled cluster CC3 energy : -124.5308045797928997 Iter. 5: Coupled cluster CC3 energy : -124.5308018516739281 Iter. 6: Coupled cluster CC3 energy : -124.5307367000425245 Iter. 7: Coupled cluster CC3 energy : -124.5307585696826038 Iter. 8: Coupled cluster CC3 energy : -124.5307565278867088 Iter. 9: Coupled cluster CC3 energy : -124.5307563979348231 Iter. 10: Coupled cluster CC3 energy : -124.5307569521718278 Iter. 11: Coupled cluster CC3 energy : -124.5307570360616012 Iter. 12: Coupled cluster CC3 energy : -124.5307570370656265 CC3 energy converged to within 0.10D-07 is -124.530757037066 Final 2-norm of the CC vector function: 1.57003081D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0673243470 Total RSTAR energy: -124.5104744561 Total CC3 energy: -124.5307570371 +--------------------------------------------+ ! 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: 118745 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= 0.348025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2351169137 6.3978566743 2 0.2410273677 6.5586883073 3 0.3374559897 9.1826445891 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.295640123316957 @@ 1 2 -124.289729669376413 @@ 1 3 -124.193301047387706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6009 % Double Excitation Contribution : 16.3991 % ||T1||/||T2|| : 2.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.615734 | | 2 2 | 2 1 | 277 | | -0.183638 | | 3 3 | 1 1 | 307 | | -0.615734 | | 3 3 | 2 1 | 308 | | 0.183638 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.086152 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.103369 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.086152 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.103369 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.115750 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.115750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.182867 Printed all double excitations greater than 0.080992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8573 % Double Excitation Contribution : 20.1427 % ||T1||/||T2|| : 1.9911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.181847 | | 1 1 | 2 5 | 222 | | 0.188444 | | 2 2 | 1 1 | 276 | | 0.554126 | | 3 3 | 1 1 | 307 | | 0.554126 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.092195 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.092195 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.114640 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.214454 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.114640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8786 Printed all single excitations greater than 0.178726 Printed all double excitations greater than 0.089761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3342 % Double Excitation Contribution : 11.6658 % ||T1||/||T2|| : 2.7517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.807221 | | 1 1 | 2 5 | 222 | | -0.289207 | | 1 1 | 3 5 | 223 | | -0.259268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069785 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.076905 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.083520 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.076905 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.083520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9128 Printed all single excitations greater than 0.187973 Printed all double excitations greater than 0.068310 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= 0.337456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235331 6.403679 2 0.241427 6.569564 3 0.337539 9.184892 Converged root to diff. -0.000083 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.193218472381403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6826 % Double Excitation Contribution : 16.3174 % ||T1||/||T2|| : 2.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.616063 | | 2 2 | 2 1 | 277 | | -0.183634 | | 3 3 | 1 1 | 307 | | -0.616063 | | 3 3 | 2 1 | 308 | | 0.183634 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.085904 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.103123 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.085904 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.103123 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.115158 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.115158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.182956 Printed all double excitations greater than 0.080790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0280 % Double Excitation Contribution : 19.9720 % ||T1||/||T2|| : 2.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.182371 | | 1 1 | 2 5 | 222 | | 0.188508 | | 2 2 | 1 1 | 276 | | 0.554761 | | 3 3 | 1 1 | 307 | | 0.554761 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.091895 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.091895 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.113954 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.212809 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.113954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8789 Printed all single excitations greater than 0.178917 Printed all double excitations greater than 0.089380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3608 % Double Excitation Contribution : 11.6392 % ||T1||/||T2|| : 2.7553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.807048 | | 1 1 | 2 5 | 222 | | -0.289028 | | 1 1 | 3 5 | 223 | | -0.259061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069801 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.076760 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.083440 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.076760 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.083440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.188001 Printed all double excitations greater than 0.068233 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= 0.241427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237194 6.454383 2 0.244692 6.658418 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= 0.244692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237137 6.452813 2 0.244594 6.655745 Converged root to diff. 0.000098 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.286162883195345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3626 % Double Excitation Contribution : 15.6374 % ||T1||/||T2|| : 2.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.618836 | | 3 3 | 1 1 | 307 | | -0.618836 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.083594 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.100940 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.083594 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.100940 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.110517 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.110517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.183698 Printed all double excitations greater than 0.079088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3617 % Double Excitation Contribution : 18.6383 % ||T1||/||T2|| : 2.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.186753 | | 1 1 | 2 5 | 222 | | 0.189065 | | 2 2 | 1 1 | 276 | | 0.559574 | | 3 3 | 1 1 | 307 | | 0.559574 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.089330 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.089330 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.108433 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.199811 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.108433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8811 Printed all single excitations greater than 0.180401 Printed all double excitations greater than 0.086344 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237267 6.456371 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237266 6.456345 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.293490707617892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4116 % Double Excitation Contribution : 15.5884 % ||T1||/||T2|| : 2.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.619027 | | 3 3 | 1 1 | 307 | | -0.619027 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.083454 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.100787 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | -0.083454 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.100787 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.110158 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.110158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 Printed all single excitations greater than 0.183752 Printed all double excitations greater than 0.078964 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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= 0.256767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2305330759 6.2731241013 2 0.2358529882 6.4178862792 3 0.2426502714 6.6028497639 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.300223961171071 @@ 1 2 -124.294904048856296 @@ 1 3 -124.288106765657972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8296 % Double Excitation Contribution (+/-): 3.1540 % / 3.0164 % ||T1||/||T2|| : 3.8995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.648301 | | 3 3 | 1 1 | 307 | | 0.648301 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.052520 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051835 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.052520 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.051835 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.097854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.193731 Printed all double excitations greater than 0.049680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5115 % Double Excitation Contribution (+/-): 1.8879 % / 4.6007 % ||T1||/||T2|| : 3.7963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.651107 | | 3 3 | 1 1 | 307 | | -0.651107 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.051916 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.053709 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.051916 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.053709 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.105917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.193403 Printed all double excitations greater than 0.050945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4007 % Double Excitation Contribution (+/-): 0.3342 % / 1.2651 % ||T1||/||T2|| : 7.8440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.585512 | | 1 1 | 2 5 | 222 | | -0.564748 | | 1 1 | 3 5 | 223 | | -0.547240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.005757 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006461 | | 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.009044 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | -0.012869 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.012071 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.013857 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.005066 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.011217 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.007110 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.007196 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.011591 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.018270 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005236 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.006039 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005352 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.009088 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006345 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005233 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.006020 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005971 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.006677 | | 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | 0.005555 | | 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | 0.005069 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.013624 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.005366 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.010103 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.005176 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | -0.006724 | | 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.005610 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.005509 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.007234 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.008113 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006726 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006186 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009567 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.006274 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.011521 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.015523 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.021738 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.007024 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.006272 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.007858 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.006196 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.015062 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.019058 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005973 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.005701 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.006976 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.005688 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.013187 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.019338 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005214 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.005842 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | -0.007427 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005737 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | -0.006114 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.015523 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.021738 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.007024 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.006272 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.007858 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.006196 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.015062 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.019058 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005973 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.005701 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.006976 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.005688 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.013187 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.019338 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005214 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.005842 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | -0.007427 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005737 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | -0.006114 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.005592 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.020271 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.009883 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.012556 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.008452 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.011025 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.005549 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006989 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005454 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.007030 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006360 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.012435 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006980 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.006021 | | 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | -0.005718 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | 0.005915 | | 1 2 2 1 | 3 1 1 4 | 158 94 | (-) 69450 | 0.005141 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.009341 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | 0.011004 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.007780 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005253 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005280 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.020271 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.009883 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.012556 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.008452 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.011025 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.005549 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006989 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005454 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.007030 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006360 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.012435 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006980 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.006021 | | 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | -0.005718 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | 0.005915 | | 1 3 3 1 | 3 1 1 4 | 174 94 | (-) 97749 | 0.005141 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.009341 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | 0.011004 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.007780 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005253 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.005058 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= 0.242650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230702 6.277725 2 0.236058 6.423454 3 0.242713 6.604564 Converged root to diff. -0.000063 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.288043764268039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8780 % Double Excitation Contribution (+/-): 3.1205 % / 3.0015 % ||T1||/||T2|| : 3.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.648419 | | 3 3 | 1 1 | 307 | | 0.648419 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.052355 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051678 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.052355 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.051678 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9280 Printed all single excitations greater than 0.193781 Printed all double excitations greater than 0.049486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5608 % Double Excitation Contribution (+/-): 1.8742 % / 4.5650 % ||T1||/||T2|| : 3.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.651315 | | 3 3 | 1 1 | 307 | | -0.651315 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.051726 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.053567 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.051726 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.053567 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.105083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.193454 Printed all double excitations greater than 0.050751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4047 % Double Excitation Contribution (+/-): 0.3330 % / 1.2622 % ||T1||/||T2|| : 7.8540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.585467 | | 1 1 | 2 5 | 222 | | -0.564717 | | 1 1 | 3 5 | 223 | | -0.547242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | -0.005753 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006458 | | 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.009033 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | -0.012861 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.012056 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.013846 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.005065 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.011203 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.007108 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.007183 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.011578 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.018254 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.005234 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | 0.006037 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | -0.005350 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.009082 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006343 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005232 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.006017 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005971 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.006672 | | 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | 0.005553 | | 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | 0.005067 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.013617 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.005369 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.010098 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.005172 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | -0.006722 | | 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.005609 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.005506 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.007230 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.008109 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006725 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.006184 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009562 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.006269 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.011518 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.015445 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.021685 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.007012 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.006258 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.007849 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.006194 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.015002 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.018991 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005952 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | -0.005689 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | -0.006968 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.005687 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.013126 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.019320 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005213 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | -0.005831 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | -0.007424 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.005736 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | -0.006149 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.015445 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.021685 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.007012 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.006258 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.007849 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.006194 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.015002 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.018991 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005952 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | -0.005689 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | -0.006968 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.005687 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.013126 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.019320 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005213 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | -0.005831 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | -0.007424 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.005736 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | -0.006149 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.005641 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.020236 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.009870 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.012554 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.008452 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.011007 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | -0.005543 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006987 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005454 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.007021 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.006357 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.012426 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006977 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.006018 | | 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | -0.005708 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | 0.005908 | | 1 2 2 1 | 3 1 1 4 | 158 94 | (-) 69450 | 0.005132 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.009306 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | 0.010974 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.007753 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005237 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005270 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.020236 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.009870 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.012554 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.008452 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.011007 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | -0.005543 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006987 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005454 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.007021 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.006357 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.012426 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006977 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.006018 | | 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | -0.005708 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | 0.005908 | | 1 3 3 1 | 3 1 1 4 | 174 94 | (-) 97749 | 0.005132 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.009306 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | 0.010974 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.007753 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005237 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.005052 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= 0.236058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230786 6.280007 2 0.236157 6.426155 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.294600165837608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8998 % Double Excitation Contribution (+/-): 3.1059 % / 2.9943 % ||T1||/||T2|| : 3.9234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.648506 | | 3 3 | 1 1 | 307 | | 0.648506 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.052277 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051602 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.052277 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.051602 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9280 Printed all single excitations greater than 0.193804 Printed all double excitations greater than 0.049397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5833 % Double Excitation Contribution (+/-): 1.8680 % / 4.5487 % ||T1||/||T2|| : 3.8190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.651410 | | 3 3 | 1 1 | 307 | | -0.651410 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.051643 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.053494 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.051643 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.053494 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.104720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050662 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230856 6.281898 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.299901508402527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9177 % Double Excitation Contribution (+/-): 3.0938 % / 2.9886 % ||T1||/||T2|| : 3.9295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.648576 | | 3 3 | 1 1 | 307 | | 0.648576 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.052213 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.051539 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.052213 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.051539 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.193822 Printed all double excitations greater than 0.049325 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.375842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2008245254 5.4647133185 2 0.3279774113 8.9247193513 3 0.3527983294 9.6001308900 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.329932511699980 @@ 2 2 -124.202779625755895 @@ 2 3 -124.177958707661759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2588 % Double Excitation Contribution : 9.7412 % ||T1||/||T2|| : 3.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.203940 | | 2 1 | 1 5 | 125 | | 0.879562 | | 2 1 | 2 5 | 126 | | -0.254554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.064398 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.069330 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.105177 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.069842 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190009 Printed all double excitations greater than 0.062422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0383 % Double Excitation Contribution : 18.9617 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.542860 | | 1 2 | 2 1 | 157 | | 0.486553 | | 1 2 | 3 1 | 158 | | 0.414220 | | 2 1 | 1 4 | 94 | | -0.285698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.140563 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | -0.092641 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.095511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9067 Printed all single excitations greater than 0.180043 Printed all double excitations greater than 0.087090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8179 % Double Excitation Contribution : 26.1821 % ||T1||/||T2|| : 1.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.214823 | | 1 2 | 2 1 | 157 | | 0.189569 | | 2 1 | 1 4 | 94 | | 0.720268 | | 2 1 | 2 4 | 95 | | -0.190676 | | 2 1 | 1 5 | 125 | | 0.239965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.196238 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.164917 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.115820 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.164729 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.178296 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.111244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.171835 Printed all double excitations greater than 0.102337 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= 0.352798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200943 5.467934 2 0.328233 8.931671 3 0.353284 9.613351 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= 0.353284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200940 5.467863 2 0.328227 8.931518 3 0.353274 9.613080 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.177482841642458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3221 % Double Excitation Contribution : 9.6779 % ||T1||/||T2|| : 3.0550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.203741 | | 2 1 | 1 5 | 125 | | 0.879928 | | 2 1 | 2 5 | 126 | | -0.254696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.064178 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.069101 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.104877 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.069128 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190076 Printed all double excitations greater than 0.062219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2887 % Double Excitation Contribution : 18.7113 % ||T1||/||T2|| : 2.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.544455 | | 1 2 | 2 1 | 157 | | 0.488412 | | 1 2 | 3 1 | 158 | | 0.415330 | | 2 1 | 1 4 | 94 | | -0.282325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.137697 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | -0.092395 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.095333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.180320 Printed all double excitations greater than 0.086513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1092 % Double Excitation Contribution : 25.8908 % ||T1||/||T2|| : 1.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.212724 | | 1 2 | 2 1 | 157 | | 0.187672 | | 2 1 | 1 4 | 94 | | 0.723535 | | 2 1 | 2 4 | 95 | | -0.191529 | | 2 1 | 1 5 | 125 | | 0.240288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.194133 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.162318 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.116208 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.164955 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.178830 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.109873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.172173 Printed all double excitations greater than 0.101766 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= 0.328227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201067 5.471312 2 0.328492 8.938729 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= 0.328492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201066 5.471275 2 0.328489 8.938650 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.202267676486940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3877 % Double Excitation Contribution : 9.6123 % ||T1||/||T2|| : 3.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.203491 | | 2 1 | 1 5 | 125 | | 0.880320 | | 2 1 | 2 5 | 126 | | -0.254841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.063955 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068859 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.104577 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068410 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.075538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190145 Printed all double excitations greater than 0.062007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5487 % Double Excitation Contribution : 18.4513 % ||T1||/||T2|| : 2.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.545989 | | 1 2 | 2 1 | 157 | | 0.490554 | | 1 2 | 3 1 | 158 | | 0.416398 | | 2 1 | 1 4 | 94 | | -0.278761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.134704 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | -0.092099 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.095199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9086 Printed all single excitations greater than 0.180609 Printed all double excitations greater than 0.085910 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201656 5.487346 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201654 5.487278 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.329103267936176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6794 % Double Excitation Contribution : 9.3206 % ||T1||/||T2|| : 3.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.202519 | | 2 1 | 1 5 | 125 | | 0.882022 | | 2 1 | 2 5 | 126 | | -0.255494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.062931 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.067761 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.103181 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065104 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.072559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.190451 Printed all double excitations greater than 0.061059 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.327728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190192276 3.2386779319 2 0.2991970054 8.1415646692 3 0.3192905714 8.6883384128 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.411737809417147 @@ 2 2 -124.231560031637642 @@ 2 3 -124.211466465673013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9294 % Double Excitation Contribution (+/-): 0.1893 % / 0.8813 % ||T1||/||T2|| : 9.6129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.914815 | | 2 1 | 2 5 | 126 | | -0.346842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021348 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021544 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.023299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2086 % Double Excitation Contribution (+/-): 1.4957 % / 6.2957 % ||T1||/||T2|| : 3.4402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.854779 | | 2 1 | 2 4 | 95 | | -0.291668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.071031 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.077688 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.095546 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.058234 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.074368 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.063444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7412 % Double Excitation Contribution (+/-): 0.9385 % / 4.3203 % ||T1||/||T2|| : 4.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.596094 | | 1 2 | 2 1 | 157 | | -0.535488 | | 1 2 | 3 1 | 158 | | -0.470552 | | 2 1 | 1 4 | 94 | | 0.217663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.047492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045864 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= 0.319291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119030 3.238968 2 0.299345 8.145591 3 0.319357 8.690134 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.211400469657832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9316 % Double Excitation Contribution (+/-): 0.1887 % / 0.8797 % ||T1||/||T2|| : 9.6226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.914813 | | 2 1 | 2 5 | 126 | | -0.346862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021286 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021523 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.023246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2695 % Double Excitation Contribution (+/-): 1.4788 % / 6.2518 % ||T1||/||T2|| : 3.4548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.854619 | | 2 1 | 2 4 | 95 | | -0.291640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.070889 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.076880 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.094752 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.058135 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.074246 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.062950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.192114 Printed all double excitations greater than 0.055608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7642 % Double Excitation Contribution (+/-): 0.9328 % / 4.3030 % ||T1||/||T2|| : 4.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.595843 | | 1 2 | 2 1 | 157 | | -0.535421 | | 1 2 | 3 1 | 158 | | -0.470251 | | 2 1 | 1 4 | 94 | | 0.219395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.047393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 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= 0.299345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119057 3.239716 2 0.299659 8.154124 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= 0.299659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119058 3.239722 2 0.299660 8.154154 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.231097373741818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9377 % Double Excitation Contribution (+/-): 0.1872 % / 0.8751 % ||T1||/||T2|| : 9.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.914798 | | 2 1 | 2 5 | 126 | | -0.346944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021132 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021487 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.023075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4159 % Double Excitation Contribution (+/-): 1.4353 % / 6.1488 % ||T1||/||T2|| : 3.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.854431 | | 2 1 | 2 4 | 95 | | -0.291580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.070591 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.074767 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.092583 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.058122 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.074225 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.061339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.192266 Printed all double excitations greater than 0.055078 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119276 3.245678 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119277 3.245682 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 -124.411480425318359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9833 % Double Excitation Contribution (+/-): 0.1763 % / 0.8404 % ||T1||/||T2|| : 9.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.914689 | | 2 1 | 2 5 | 126 | | -0.347544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021174 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.021631 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.375842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2008245254 5.4647133185 2 0.3279774113 8.9247193513 3 0.3527983294 9.6001308900 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.329932511699994 @@ 3 2 -124.202779625755895 @@ 3 3 -124.177958707661759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2588 % Double Excitation Contribution : 9.7412 % ||T1||/||T2|| : 3.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.203940 | | 3 1 | 1 5 | 125 | | 0.879562 | | 3 1 | 2 5 | 126 | | -0.254554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.064398 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.069330 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.105177 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076807 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.069842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190009 Printed all double excitations greater than 0.062422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0383 % Double Excitation Contribution : 18.9617 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.542860 | | 1 3 | 2 1 | 173 | | 0.486553 | | 1 3 | 3 1 | 174 | | 0.414220 | | 3 1 | 1 4 | 94 | | -0.285698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.140563 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.095511 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | -0.092641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9067 Printed all single excitations greater than 0.180043 Printed all double excitations greater than 0.087090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8179 % Double Excitation Contribution : 26.1821 % ||T1||/||T2|| : 1.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.214823 | | 1 3 | 2 1 | 173 | | 0.189569 | | 3 1 | 1 4 | 94 | | 0.720268 | | 3 1 | 2 4 | 95 | | -0.190676 | | 3 1 | 1 5 | 125 | | 0.239965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.164917 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.196238 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.115820 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.164729 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.178296 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.111244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.171835 Printed all double excitations greater than 0.102337 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= 0.352798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200943 5.467934 2 0.328233 8.931671 3 0.353284 9.613351 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= 0.353284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200940 5.467863 2 0.328227 8.931518 3 0.353274 9.613080 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.177482841642473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3221 % Double Excitation Contribution : 9.6779 % ||T1||/||T2|| : 3.0550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.203741 | | 3 1 | 1 5 | 125 | | 0.879928 | | 3 1 | 2 5 | 126 | | -0.254696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.064178 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.069101 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.104877 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076178 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.069128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190076 Printed all double excitations greater than 0.062219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2887 % Double Excitation Contribution : 18.7113 % ||T1||/||T2|| : 2.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.544455 | | 1 3 | 2 1 | 173 | | 0.488412 | | 1 3 | 3 1 | 174 | | 0.415330 | | 3 1 | 1 4 | 94 | | -0.282325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.137697 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.095333 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | -0.092395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.180320 Printed all double excitations greater than 0.086513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1092 % Double Excitation Contribution : 25.8908 % ||T1||/||T2|| : 1.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.212724 | | 1 3 | 2 1 | 173 | | 0.187672 | | 3 1 | 1 4 | 94 | | 0.723535 | | 3 1 | 2 4 | 95 | | -0.191529 | | 3 1 | 1 5 | 125 | | 0.240288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.162318 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.194133 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.116208 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.164955 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.178830 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.109873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.172173 Printed all double excitations greater than 0.101766 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= 0.328227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201067 5.471312 2 0.328492 8.938729 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= 0.328492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201066 5.471275 2 0.328489 8.938650 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.202267676486926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3877 % Double Excitation Contribution : 9.6123 % ||T1||/||T2|| : 3.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.203491 | | 3 1 | 1 5 | 125 | | 0.880320 | | 3 1 | 2 5 | 126 | | -0.254841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.063955 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068859 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.104577 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.075538 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.068410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190145 Printed all double excitations greater than 0.062007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5487 % Double Excitation Contribution : 18.4513 % ||T1||/||T2|| : 2.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.545989 | | 1 3 | 2 1 | 173 | | 0.490554 | | 1 3 | 3 1 | 174 | | 0.416398 | | 3 1 | 1 4 | 94 | | -0.278761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.134704 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.095199 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | -0.092099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9086 Printed all single excitations greater than 0.180609 Printed all double excitations greater than 0.085910 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201656 5.487346 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201654 5.487278 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.329103267936176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6794 % Double Excitation Contribution : 9.3206 % ||T1||/||T2|| : 3.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.202519 | | 3 1 | 1 5 | 125 | | 0.882022 | | 3 1 | 2 5 | 126 | | -0.255494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.062931 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.067761 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.103181 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.072559 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.065104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.190451 Printed all double excitations greater than 0.061059 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.327728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190192276 3.2386779319 2 0.2991970054 8.1415646692 3 0.3192905714 8.6883384128 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.411737809417147 @@ 3 2 -124.231560031637642 @@ 3 3 -124.211466465672999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9294 % Double Excitation Contribution (+/-): 0.1893 % / 0.8813 % ||T1||/||T2|| : 9.6129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.914815 | | 3 1 | 2 5 | 126 | | -0.346842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021544 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.023299 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2086 % Double Excitation Contribution (+/-): 1.4957 % / 6.2957 % ||T1||/||T2|| : 3.4402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.854779 | | 3 1 | 2 4 | 95 | | -0.291668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.071031 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.095546 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.058234 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.074368 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.077688 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.063444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7412 % Double Excitation Contribution (+/-): 0.9385 % / 4.3203 % ||T1||/||T2|| : 4.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.596094 | | 1 3 | 2 1 | 173 | | -0.535488 | | 1 3 | 3 1 | 174 | | -0.470552 | | 3 1 | 1 4 | 94 | | 0.217663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.047492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045864 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= 0.319291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119030 3.238968 2 0.299345 8.145591 3 0.319357 8.690134 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.211400469657818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9316 % Double Excitation Contribution (+/-): 0.1887 % / 0.8797 % ||T1||/||T2|| : 9.6226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.914813 | | 3 1 | 2 5 | 126 | | -0.346862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021523 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.023246 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2695 % Double Excitation Contribution (+/-): 1.4788 % / 6.2518 % ||T1||/||T2|| : 3.4548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.854619 | | 3 1 | 2 4 | 95 | | -0.291640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.070889 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.094752 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.058135 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.074246 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.076880 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.062950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.192114 Printed all double excitations greater than 0.055608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7642 % Double Excitation Contribution (+/-): 0.9328 % / 4.3030 % ||T1||/||T2|| : 4.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.595843 | | 1 3 | 2 1 | 173 | | -0.535421 | | 1 3 | 3 1 | 174 | | -0.470251 | | 3 1 | 1 4 | 94 | | 0.219395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.047393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 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= 0.299345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119057 3.239716 2 0.299659 8.154124 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= 0.299659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119058 3.239722 2 0.299660 8.154154 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.231097373741818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9377 % Double Excitation Contribution (+/-): 0.1872 % / 0.8751 % ||T1||/||T2|| : 9.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.914798 | | 3 1 | 2 5 | 126 | | -0.346944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021487 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.023075 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4159 % Double Excitation Contribution (+/-): 1.4353 % / 6.1488 % ||T1||/||T2|| : 3.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.854431 | | 3 1 | 2 4 | 95 | | -0.291580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.070591 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.092583 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.058122 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.074225 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.074767 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.061339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.192266 Printed all double excitations greater than 0.055078 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119276 3.245678 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119277 3.245682 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 -124.411480425318373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9833 % Double Excitation Contribution (+/-): 0.1763 % / 0.8404 % ||T1||/||T2|| : 9.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.914689 | | 3 1 | 2 5 | 126 | | -0.347544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.021174 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.021631 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020167 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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= 0.417070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2335671532 6.3556855444 2 0.2363431687 6.4312247676 3 0.3634478964 9.8899203494 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.297189883869876 @@ 4 2 -124.294413868413017 @@ 4 3 -124.167309140660038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4745 % Double Excitation Contribution : 19.5255 % ||T1||/||T2|| : 2.0302 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 | 112 | | 0.603897 | | 2 3 | 2 1 | 113 | | -0.180912 | | 3 2 | 1 1 | 81 | | 0.603897 | | 3 2 | 2 1 | 82 | | -0.180912 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.103590 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116056 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116056 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.119919 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.119919 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.103590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.179415 Printed all double excitations greater than 0.088375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4506 % Double Excitation Contribution : 18.5494 % ||T1||/||T2|| : 2.0955 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 | 112 | | -0.607791 | | 2 3 | 2 1 | 113 | | 0.181143 | | 3 2 | 1 1 | 81 | | 0.607791 | | 3 2 | 2 1 | 82 | | -0.181143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.087547 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.104138 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.115371 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.115371 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.115371 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115371 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.087547 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.104138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.180500 Printed all double excitations greater than 0.086138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0793 % Double Excitation Contribution : 92.9207 % ||T1||/||T2|| : 0.2760 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 | 112 | | 0.056006 | | 3 2 | 1 1 | 81 | | 0.056006 | | 4 1 | 1 5 | 65 | | -0.232526 | | 4 1 | 2 5 | 66 | | 0.091203 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.845895 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.280618 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.280618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.053214 Printed all double excitations greater than 0.192791 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= 0.363448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234785 6.388834 2 0.237497 6.462621 3 0.365102 9.934934 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= 0.365102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234749 6.387840 2 0.237463 6.461701 3 0.365052 9.933582 Converged root to diff. 0.000050 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.165704587819761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0396 % Double Excitation Contribution : 18.9604 % ||T1||/||T2|| : 2.0674 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 | 112 | | 0.606183 | | 2 3 | 2 1 | 113 | | -0.180960 | | 3 2 | 1 1 | 81 | | 0.606183 | | 3 2 | 2 1 | 82 | | -0.180960 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102295 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.112987 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.112987 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.117027 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.117027 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.102295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.180044 Printed all double excitations greater than 0.087087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0242 % Double Excitation Contribution : 17.9758 % ||T1||/||T2|| : 2.1361 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 | 112 | | -0.610099 | | 2 3 | 2 1 | 113 | | 0.181172 | | 3 2 | 1 1 | 81 | | 0.610099 | | 3 2 | 2 1 | 82 | | -0.181172 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.086193 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102880 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.112150 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.112150 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.112150 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.112150 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.086193 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.102880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.181134 Printed all double excitations greater than 0.084796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2141 % Double Excitation Contribution : 92.7859 % ||T1||/||T2|| : 0.2788 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 | 112 | | 0.056621 | | 3 2 | 1 1 | 81 | | 0.056621 | | 4 1 | 1 5 | 65 | | -0.234933 | | 4 1 | 2 5 | 66 | | 0.091729 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.844935 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.280788 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.280788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.053718 Printed all double excitations greater than 0.192651 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= 0.237463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237265 6.456300 2 0.239852 6.526695 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= 0.239852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237223 6.455167 2 0.239811 6.525577 Converged root to diff. 0.000041 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.290946483142847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1925 % Double Excitation Contribution : 17.8075 % ||T1||/||T2|| : 2.1484 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 | 112 | | 0.610837 | | 3 2 | 1 1 | 81 | | 0.610837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.099511 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.106649 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.106649 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.111038 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.111038 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.099511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.181320 Printed all double excitations greater than 0.084398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1899 % Double Excitation Contribution : 16.8101 % ||T1||/||T2|| : 2.2246 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 | 112 | | -0.614770 | | 3 2 | 1 1 | 81 | | 0.614770 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.083302 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.100151 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.105518 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.105518 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.105518 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105518 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.083302 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.100151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.182417 Printed all double excitations greater than 0.082000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237267 6.456376 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.293489569712932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2131 % Double Excitation Contribution : 17.7869 % ||T1||/||T2|| : 2.1499 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 | 112 | | 0.610916 | | 3 2 | 1 1 | 81 | | 0.610916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.099465 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.106527 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.106527 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.110921 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.110921 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.099465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.181343 Printed all double excitations greater than 0.084349 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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= 0.397521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2334349632 6.3520884721 2 0.2351991188 6.4000935876 3 0.3237131238 8.8086821867 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.297322073850410 @@ 4 2 -124.295557918263938 @@ 4 3 -124.207043913222279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9239 % Double Excitation Contribution (+/-): 2.0383 % / 5.0378 % ||T1||/||T2|| : 3.6238 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 | 112 | | 0.648668 | | 3 2 | 1 1 | 81 | | 0.648668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.053885 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055637 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.055648 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.055648 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059680 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059680 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.053885 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.055637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.192794 Printed all double excitations greater than 0.053202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3282 % Double Excitation Contribution (+/-): 2.1054 % / 5.5664 % ||T1||/||T2|| : 3.4691 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 | 112 | | -0.647161 | | 3 2 | 1 1 | 81 | | 0.647161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055934 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056768 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.056768 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.062883 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.062883 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.055934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.192175 Printed all double excitations greater than 0.055396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4239 % Double Excitation Contribution (+/-): 9.5929 % / 85.9833 % ||T1||/||T2|| : 0.2151 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 | 112 | | -0.142232 | | 3 2 | 1 1 | 81 | | 0.142232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.263798 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.791921 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.286158 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.286158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.042066 Printed all double excitations greater than 0.195526 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= 0.323713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234768 6.388362 2 0.236686 6.440567 3 0.326717 8.890430 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= 0.326717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234706 6.386686 2 0.236630 6.439024 3 0.326600 8.887247 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= 0.326600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234705 6.386648 2 0.236628 6.438988 3 0.326605 8.887371 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.204152139588317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2417 % Double Excitation Contribution (+/-): 1.9565 % / 4.8018 % ||T1||/||T2|| : 3.7144 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 | 112 | | 0.649997 | | 3 2 | 1 1 | 81 | | 0.649997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.052820 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.054641 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.053001 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.053001 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057237 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057237 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.052820 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.054641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.193123 Printed all double excitations greater than 0.051994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6632 % Double Excitation Contribution (+/-): 2.0181 % / 5.3187 % ||T1||/||T2|| : 3.5539 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 | 112 | | -0.648570 | | 3 2 | 1 1 | 81 | | 0.648570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.054924 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.054215 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.054215 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060642 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060642 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.054924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4801 % Double Excitation Contribution (+/-): 9.3588 % / 86.1611 % ||T1||/||T2|| : 0.2166 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 | 112 | | -0.143241 | | 3 2 | 1 1 | 81 | | 0.143241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.260338 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.793381 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.287000 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.287000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.042332 Printed all double excitations greater than 0.195469 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= 0.236628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236158 6.426180 2 0.238238 6.482772 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= 0.238238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236128 6.425383 2 0.238204 6.481862 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.292552974597157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5772 % Double Excitation Contribution (+/-): 1.8691 % / 4.5537 % ||T1||/||T2|| : 3.8170 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 | 112 | | 0.651395 | | 3 2 | 1 1 | 81 | | 0.651395 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.051652 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.053517 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054628 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054628 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.051652 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.053517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.193471 Printed all double excitations greater than 0.050687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0195 % Double Excitation Contribution (+/-): 1.9249 % / 5.0556 % ||T1||/||T2|| : 3.6504 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 | 112 | | -0.650074 | | 3 2 | 1 1 | 81 | | 0.650074 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.053768 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.058211 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.058211 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.192893 Printed all double excitations greater than 0.052841 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236167 6.426426 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.294590235063453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5830 % Double Excitation Contribution (+/-): 1.8676 % / 4.5494 % ||T1||/||T2|| : 3.8188 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 | 112 | | 0.651415 | | 3 2 | 1 1 | 81 | | 0.651415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.051636 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.053498 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054584 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054584 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.051636 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.053498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050664 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0673243470 Total MP2 energy: -124.5006627518 Total CC2 energy: -124.5126563414 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2226919 | 6.05976 | 48875.225 | 90.10 | | ^1A1 | 2 | 0.2241694 | 6.09996 | 49199.497 | 87.74 | | ^1A1 | 3 | 0.3331740 | 9.06613 | 73123.241 | 94.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2165904 | 5.89373 | 47536.103 | 96.24 | | ^3A1 | 2 | 0.2214309 | 6.02544 | 48598.470 | 96.00 | | ^3A1 | 3 | 0.2423716 | 6.59527 | 53194.413 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1982256 | 5.39399 | 43505.490 | 94.12 | | ^1B1 | 2 | 0.3321630 | 9.03862 | 72901.359 | 91.12 | | ^1B1 | 3 | 0.3688517 | 10.03696 | 80953.584 | 92.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1095136 | 2.98002 | 24035.463 | 99.39 | | ^3B1 | 2 | 0.3050652 | 8.30125 | 66954.075 | 97.06 | | ^3B1 | 3 | 0.3205015 | 8.72129 | 70341.946 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1982256 | 5.39399 | 43505.490 | 94.12 | | ^1B2 | 2 | 0.3321630 | 9.03862 | 72901.359 | 91.12 | | ^1B2 | 3 | 0.3688517 | 10.03696 | 80953.584 | 92.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1095136 | 2.98002 | 24035.463 | 99.39 | | ^3B2 | 2 | 0.3050652 | 8.30125 | 66954.075 | 97.06 | | ^3B2 | 3 | 0.3205015 | 8.72129 | 70341.946 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2226918 | 6.05975 | 48875.202 | 88.23 | | ^1A2 | 2 | 0.2244818 | 6.10846 | 49268.067 | 88.90 | | ^1A2 | 3 | 0.4619545 | 12.57042 | 101387.289 | 88.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2214315 | 6.02546 | 48598.602 | 96.00 | | ^3A2 | 2 | 0.2242175 | 6.10127 | 49210.046 | 95.74 | | ^3A2 | 3 | 0.4625622 | 12.58696 | 101520.659 | 95.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2899644280 2 ^1A1 -124.2884869346 3 ^1A1 -124.1794823385 1 ^3A1 -124.2960659196 2 ^3A1 -124.2912254160 3 ^3A1 -124.2702847613 1 ^1B1 -124.3144307436 2 ^1B1 -124.1804933051 3 ^1B1 -124.1438046671 1 ^3B1 -124.4031427118 2 ^3B1 -124.2075911241 3 ^3B1 -124.1921548491 1 ^1B2 -124.3144307436 2 ^1B2 -124.1804933051 3 ^1B2 -124.1438046671 1 ^3B2 -124.4031427118 2 ^3B2 -124.2075911241 3 ^3B2 -124.1921548491 1 ^1A2 -124.2899645345 2 ^1A2 -124.2881745094 3 ^1A2 -124.0507018561 1 ^3A2 -124.2912248137 2 ^3A2 -124.2884388727 3 ^3A2 -124.0500941784 Total SCF energy: -124.0673243470 Total RSTAR energy: -124.5126563414 Total CCSD energy: -124.5104744561 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2608517 | 7.09813 | 57250.320 | 92.08 | | ^1A1 | 2 | 0.2775843 | 7.55345 | 60922.722 | 92.46 | | ^1A1 | 3 | 0.3480250 | 9.47024 | 76382.661 | 91.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2443105 | 6.64803 | 53619.960 | 98.82 | | ^3A1 | 2 | 0.2494531 | 6.78796 | 54748.627 | 97.71 | | ^3A1 | 3 | 0.2567672 | 6.98699 | 56353.887 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2052063 | 5.58395 | 45037.571 | 93.35 | | ^1B1 | 2 | 0.3399654 | 9.25093 | 74613.784 | 91.35 | | ^1B1 | 3 | 0.3758419 | 10.22718 | 82487.756 | 88.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1172435 | 3.19036 | 25731.973 | 99.32 | | ^3B1 | 2 | 0.3145468 | 8.55925 | 69035.036 | 97.27 | | ^3B1 | 3 | 0.3277284 | 8.91794 | 71928.065 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2052063 | 5.58395 | 45037.571 | 93.35 | | ^1B2 | 2 | 0.3399654 | 9.25093 | 74613.784 | 91.35 | | ^1B2 | 3 | 0.3758419 | 10.22718 | 82487.756 | 88.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1172435 | 3.19036 | 25731.973 | 99.32 | | ^3B2 | 2 | 0.3145468 | 8.55925 | 69035.036 | 97.27 | | ^3B2 | 3 | 0.3277284 | 8.91794 | 71928.065 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2608524 | 7.09815 | 57250.482 | 91.33 | | ^1A2 | 2 | 0.2629099 | 7.15414 | 57702.053 | 92.36 | | ^1A2 | 3 | 0.4170697 | 11.34904 | 91536.218 | 13.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2567661 | 6.98696 | 56353.642 | 97.25 | | ^3A2 | 2 | 0.2606782 | 7.09341 | 57212.247 | 96.90 | | ^3A2 | 3 | 0.3975209 | 10.81709 | 87245.757 | 4.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2496228034 2 ^1A1 -124.2328901076 3 ^1A1 -124.1624494396 1 ^3A1 -124.2661639404 2 ^3A1 -124.2610213527 3 ^3A1 -124.2537072500 1 ^1B1 -124.3052681836 2 ^1B1 -124.1705090383 3 ^1B1 -124.1346325822 1 ^3B1 -124.3932309608 2 ^3B1 -124.1959276865 3 ^3B1 -124.1827460754 1 ^1B2 -124.3052681836 2 ^1B2 -124.1705090383 3 ^1B2 -124.1346325822 1 ^3B2 -124.3932309608 2 ^3B2 -124.1959276865 3 ^3B2 -124.1827460754 1 ^1A2 -124.2496220644 2 ^1A2 -124.2475645561 3 ^1A2 -124.0934047551 1 ^3A2 -124.2537083702 2 ^3A2 -124.2497962761 3 ^3A2 -124.1129535335 Total SCF energy: -124.0673243470 Total RSTAR energy: -124.5104744561 Total CC3 energy: -124.5307570371 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2372663 | 6.45635 | 52073.940 | 84.41 | | ^1A1 | 2 | 0.2445942 | 6.65575 | 53682.211 | 81.36 | | ^1A1 | 3 | 0.3375386 | 9.18489 | 74081.151 | 88.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2308555 | 6.28190 | 50666.932 | 93.92 | | ^3A1 | 2 | 0.2361569 | 6.42616 | 51830.442 | 93.58 | | ^3A1 | 3 | 0.2427133 | 6.60456 | 53269.406 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2016538 | 5.48728 | 44257.886 | 90.68 | | ^1B1 | 2 | 0.3284894 | 8.93865 | 72095.081 | 81.55 | | ^1B1 | 3 | 0.3532742 | 9.61308 | 77534.723 | 74.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1192766 | 3.24568 | 26178.190 | 98.98 | | ^3B1 | 2 | 0.2996597 | 8.15415 | 65767.694 | 92.42 | | ^3B1 | 3 | 0.3193566 | 8.69013 | 70090.664 | 94.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2016538 | 5.48728 | 44257.886 | 90.68 | | ^1B2 | 2 | 0.3284894 | 8.93865 | 72095.081 | 81.55 | | ^1B2 | 3 | 0.3532742 | 9.61308 | 77534.723 | 74.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1192766 | 3.24568 | 26178.190 | 98.98 | | ^3B2 | 2 | 0.2996597 | 8.15415 | 65767.694 | 92.42 | | ^3B2 | 3 | 0.3193566 | 8.69013 | 70090.664 | 94.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2372675 | 6.45638 | 52074.189 | 82.21 | | ^1A2 | 2 | 0.2398106 | 6.52558 | 52632.332 | 83.19 | | ^1A2 | 3 | 0.3650524 | 9.93358 | 80119.751 | 7.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2361668 | 6.42643 | 51832.621 | 93.58 | | ^3A2 | 2 | 0.2382041 | 6.48186 | 52279.748 | 93.02 | | ^3A2 | 3 | 0.3266049 | 8.88737 | 71681.489 | 4.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2934907076 2 ^1A1 -124.2861628832 3 ^1A1 -124.1932184724 1 ^3A1 -124.2999015084 2 ^3A1 -124.2946001658 3 ^3A1 -124.2880437643 1 ^1B1 -124.3291032679 2 ^1B1 -124.2022676765 3 ^1B1 -124.1774828416 1 ^3B1 -124.4114804253 2 ^3B1 -124.2310973737 3 ^3B1 -124.2114004697 1 ^1B2 -124.3291032679 2 ^1B2 -124.2022676765 3 ^1B2 -124.1774828416 1 ^3B2 -124.4114804253 2 ^3B2 -124.2310973737 3 ^3B2 -124.2114004697 1 ^1A2 -124.2934895697 2 ^1A2 -124.2909464831 3 ^1A2 -124.1657045878 1 ^3A2 -124.2945902351 2 ^3A2 -124.2925529746 3 ^3A2 -124.2041521396 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 105915.791 26611.830 Date and time (Linux) : Wed Jan 22 17:20:01 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 29 hours 25 minutes 23 seconds Total wall time used in DALTON: 7 hours 23 minutes 34 seconds Date and time (Linux) : Wed Jan 22 17:20:01 2020 Host name : nazare070.cluster