************************************************************************ *************** 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 11:42:55 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.62370037 Isotope 1 5 : 0.00000000 0.00000000 -1.07629963 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0762996327 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.640847 0.000000 1.000000 0.000000 IC 5.640847 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89592.76 MHz ( 2.988493 cm-1) @ Nuclear repulsion energy : 26.470588235294 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 0.23180514 0.58918986 1.96532583 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 5.37 seconds Total CPU time used in HERMIT: 5.60 seconds Total wall time used in HERMIT: 1.76 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 -26.388337 -7.755253 -1.795357 -0.772690 -0.352796 -0.120668 Huckel EWMO eigenvalues for symmetry : 2 -0.812556 -0.227344 Huckel EWMO eigenvalues for symmetry : 3 -0.812556 -0.227344 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 11:42:57 2020 Host name : nazare053.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.08 seconds WALL time used in FORMSUP is 0.50 seconds @ 1 -123.405412078 3.55D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.990234 @ MULPOP B -0.20; F 0.20; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.824572157 9.56D-01 -4.19D-01 5 1 1 0 Virial theorem: -V/T = 1.970942 @ MULPOP B -0.24; F 0.24; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.853496986 2.45D-01 -2.89D-02 5 1 1 0 Virial theorem: -V/T = 1.983054 @ MULPOP B -0.30; F 0.30; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.857061977 7.86D-02 -3.56D-03 5 1 1 0 Virial theorem: -V/T = 1.980264 @ MULPOP B -0.24; F 0.24; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.857542091 1.59D-02 -4.80D-04 5 1 1 0 Virial theorem: -V/T = 1.980976 @ MULPOP B -0.24; F 0.24; ----------------------------------------------------------------------------- @ 6 -123.857587290 2.88D-03 -4.52D-05 5 1 1 0 Virial theorem: -V/T = 1.980915 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 7 -123.857589018 4.62D-04 -1.73D-06 5 1 1 0 Virial theorem: -V/T = 1.980931 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 8 -123.857589048 6.56D-05 -3.05D-08 5 1 1 0 Virial theorem: -V/T = 1.980928 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 9 -123.857589049 9.27D-06 -5.42D-10 5 1 1 0 Virial theorem: -V/T = 1.980928 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 10 -123.857589049 1.03D-06 -6.31D-12 5 1 1 0 Virial theorem: -V/T = 1.980928 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 11 -123.857589049 2.99D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -123.857589048979 2.99D-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 -26.44676370 -7.63414509 -1.91046683 -0.98954806 -0.36420041 0.10616055 0.16639014 0.35094106 0.37662637 0.46598418 0.56789670 0.63749444 0.94481013 1.04869617 1.20291587 1.21825995 1.29706883 1.41456395 1.53676472 2.05156064 2.05622276 2.40090506 2.41674074 2.55096176 2.81803635 2 B1 -0.92322878 0.10875527 0.28607278 0.44520297 0.63882819 0.79247416 1.22698070 1.24679855 1.48665620 1.55443335 2.09524886 2.57583835 3.12752965 3.34683329 3.83474318 3.94898450 4.08235434 4.69093948 5.03316278 5.08428903 5.62549761 3 B2 -0.92322878 0.10875527 0.28607278 0.44520297 0.63882819 0.79247416 1.22698070 1.24679855 1.48665620 1.55443335 2.09524886 2.57583835 3.12752965 3.34683329 3.83474318 3.94898450 4.08235434 4.69093948 5.03316278 5.08428903 5.62549761 4 A2 0.37662637 1.04869617 1.20291587 2.05622276 2.41674074 3.41588027 3.76010407 3.93227718 5.06518567 5.56254499 6.47492973 11.79516141 12.46454102 14.95846908 16.02886373 31.50363972 E(LUMO) : 0.10616055 au (symmetry 1) - E(HOMO) : -0.36420041 au (symmetry 1) ------------------------------------------ gap : 0.47036097 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.494 0.970 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.857589048979 @ Nuclear repulsion: 26.470588235294 @ Electronic energy: -150.328177284273 @ Final gradient norm: 0.000000298567 Date and time (Linux) : Wed Jan 22 11:42:58 2020 Host name : nazare053.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0001 0.9996 -0.0406 0.0162 -0.0042 -0.1065 0.1120 2 B :s 0.0004 0.0225 0.4853 -0.5048 0.6620 -0.6184 0.7598 3 B :s -0.0028 -0.0210 -0.0277 -0.0976 -0.1460 -3.5974 3.7831 4 B :s 0.0006 -0.0042 -0.2928 0.3370 0.1440 2.8676 -5.8386 5 B :s -0.0001 -0.0070 -0.1384 0.1709 0.3566 6.2873 -5.9461 6 B :pz 0.0006 0.0616 0.5743 -0.6412 -0.6516 0.2349 -0.1411 7 B :pz -0.0022 -0.0475 -0.1224 0.0210 0.0153 0.0854 0.3938 8 B :pz 0.0000 -0.0267 -0.2742 0.3120 0.1111 -2.1884 -3.1532 9 B :pz -0.0001 -0.0158 -0.1451 0.1684 0.0985 1.0264 1.5113 10 B :dxx 0.0000 -0.0017 -0.0101 0.0121 0.0102 0.1443 -0.1602 11 B :dyy 0.0000 -0.0017 -0.0101 0.0121 0.0102 0.1443 -0.1602 12 B :dzz -0.0001 0.0023 0.0236 -0.0289 -0.0066 0.1221 -0.1794 13 B :dxx -0.0001 -0.0020 0.0037 -0.0136 -0.0274 -1.1075 1.3886 14 B :dyy -0.0001 -0.0020 0.0037 -0.0136 -0.0274 -1.1075 1.3886 15 B :dzz 0.0001 -0.0114 0.0011 -0.0221 -0.0455 -1.1890 1.3228 16 B :dxx -0.0000 -0.0003 -0.0003 -0.0047 -0.0223 -1.1754 1.2776 17 B :dyy -0.0000 -0.0003 -0.0003 -0.0047 -0.0223 -1.1754 1.2776 18 B :dzz 0.0001 -0.0001 0.0039 -0.0091 -0.0466 -1.2469 1.2757 19 B :fxxz 0.0000 0.0009 -0.0001 0.0038 0.0014 0.0185 0.0277 20 B :fyyz 0.0000 0.0009 -0.0001 0.0038 0.0014 0.0185 0.0277 21 B :fzzz 0.0001 0.0023 0.0108 -0.0093 -0.0032 0.0099 0.0247 22 B :fxxz 0.0000 -0.0006 -0.0004 -0.0030 0.0000 0.1682 0.2821 23 B :fyyz 0.0000 -0.0006 -0.0004 -0.0030 0.0000 0.1682 0.2821 24 B :fzzz 0.0000 -0.0013 0.0036 -0.0072 -0.0033 0.1641 0.2960 25 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0458 -0.0568 26 B :g500 0.0000 -0.0001 -0.0015 0.0023 0.0035 0.0917 -0.1136 27 B :g500 -0.0001 0.0002 -0.0003 0.0005 0.0030 0.0925 -0.1116 28 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0458 -0.0568 29 B :g500 -0.0001 0.0002 -0.0003 0.0005 0.0030 0.0925 -0.1116 30 B :g500 -0.0000 0.0006 0.0027 -0.0031 0.0002 0.0464 -0.0530 31 F :s 1.0019 -0.0017 -0.0107 -0.0006 -0.0003 0.0055 0.0014 32 F :s 0.0094 0.0173 0.9176 0.2455 -0.1366 -0.0893 -0.0811 33 F :s 0.0004 0.0039 0.0102 -0.0052 -0.0145 -0.1191 -0.0746 34 F :s -0.0011 -0.0013 -0.0974 0.1779 0.0350 0.0401 -0.0706 35 F :s -0.0049 -0.0009 -0.0829 0.1360 0.0700 1.4469 1.0765 36 F :pz -0.0055 -0.0167 -0.2287 0.9700 0.0874 -0.1083 -0.0076 37 F :pz 0.0031 0.0092 0.0142 0.0026 0.0009 0.0164 -0.0044 38 F :pz -0.0014 -0.0338 0.0045 -0.1547 -0.0295 -0.1838 0.0065 39 F :pz 0.0014 0.0018 0.0347 -0.0901 -0.0356 -0.3992 -0.4121 45 F :dzz 0.0004 0.0017 0.0010 -0.0056 -0.0027 -0.0165 -0.0075 46 F :dxx 0.0003 0.0036 0.0050 0.0084 -0.0042 -0.0985 -0.0797 47 F :dyy 0.0003 0.0036 0.0050 0.0084 -0.0042 -0.0985 -0.0797 48 F :dzz 0.0009 0.0073 0.0191 0.0097 -0.0066 -0.0380 -0.0091 52 F :fxxz 0.0003 0.0040 0.0056 0.0036 -0.0015 0.0073 -0.0107 53 F :fyyz 0.0003 0.0040 0.0056 0.0036 -0.0015 0.0073 -0.0107 54 F :fzzz 0.0002 0.0029 0.0010 0.0069 0.0008 0.0006 -0.0194 Orbital 8 9 10 11 12 13 14 1 B :s -0.1279 0.0000 0.1657 0.2615 0.0890 0.3249 -0.0000 2 B :s -0.3712 0.0000 0.5276 0.7141 0.4395 1.7887 -0.0000 3 B :s -3.1771 0.0000 6.4845 9.5583 3.3785 10.3508 -0.0000 4 B :s 16.0116 -0.0000 0.9540 -22.2509 7.4381 -29.3796 0.0000 5 B :s 3.0969 0.0000 -7.0825 -7.4187 -1.0030 -4.8651 0.0000 6 B :pz -0.0485 0.0000 0.0527 0.6061 0.1868 -0.4800 -0.0000 7 B :pz 3.1945 -0.0000 0.7862 0.3111 5.2184 -3.9673 0.0000 8 B :pz -1.4583 0.0000 8.4199 -8.2756 -7.3803 6.6133 -0.0000 9 B :pz 0.3566 -0.0000 -1.1397 1.1401 -0.3767 -0.6387 0.0000 10 B :dxx 0.1798 0.1330 -0.2265 -0.4258 -0.0139 -0.4804 -0.3157 11 B :dyy 0.1798 -0.1330 -0.2265 -0.4258 -0.0139 -0.4804 0.3157 12 B :dzz 0.1742 0.0000 -0.1787 -0.3856 -0.2765 -0.2161 -0.0000 13 B :dxx -1.6723 -0.7584 1.6249 3.5688 -0.1528 3.7013 2.1977 14 B :dyy -1.6723 0.7584 1.6249 3.5688 -0.1528 3.7013 -2.1977 15 B :dzz -0.2241 -0.0000 2.5012 2.9660 2.8214 1.8582 0.0000 16 B :dxx -1.5253 0.6622 1.4638 2.5320 0.2421 2.1722 -0.5362 17 B :dyy -1.5253 -0.6622 1.4638 2.5320 0.2421 2.1722 0.5362 18 B :dzz -0.1320 -0.0000 2.8124 2.2866 -1.3487 1.1411 0.0000 19 B :fxxz -0.0117 -0.0000 -0.0597 0.0617 -0.0197 -0.0722 -0.0156 20 B :fyyz -0.0117 0.0000 -0.0597 0.0617 -0.0197 -0.0722 0.0156 21 B :fzzz 0.0414 -0.0000 -0.0106 0.0554 0.0119 -0.0904 0.0000 22 B :fxxz 0.6674 0.0214 -0.3350 0.5290 1.2992 -1.5097 0.2096 23 B :fyyz 0.6674 -0.0214 -0.3350 0.5290 1.2992 -1.5097 -0.2096 24 B :fzzz 0.8989 -0.0000 -0.1890 0.5332 1.2908 -1.7891 0.0000 25 B :g500 0.0690 0.0633 -0.0666 -0.1484 0.0207 -0.1586 -0.1681 26 B :g500 0.1380 -0.0000 -0.1332 -0.2968 0.0414 -0.3172 0.0000 27 B :g500 0.0665 0.0657 -0.1689 -0.2582 -0.1461 -0.1912 -0.1580 28 B :g500 0.0690 -0.0633 -0.0666 -0.1484 0.0207 -0.1586 0.1681 29 B :g500 0.0665 -0.0657 -0.1689 -0.2582 -0.1461 -0.1912 0.1580 30 B :g500 0.0166 0.0000 -0.0880 -0.1074 -0.1774 -0.0565 -0.0000 31 F :s -0.0285 -0.0000 -0.0477 0.0186 0.0146 0.0328 0.0000 32 F :s -0.0812 -0.0000 -0.4341 0.2312 0.0000 0.1994 0.0000 33 F :s 0.4831 0.0000 0.7418 -0.3430 0.0224 -0.3910 -0.0000 34 F :s -0.2643 -0.0000 0.0714 -0.4670 -0.7572 -0.7568 0.0000 35 F :s -13.2797 0.0000 -14.5998 7.8997 -8.4713 15.8216 -0.0000 36 F :pz -0.1782 -0.0000 -0.1461 -0.0772 -0.0921 -0.2909 0.0000 37 F :pz -0.0434 0.0000 -0.0938 -0.0048 0.0580 0.0340 -0.0000 38 F :pz 1.0479 0.0000 1.1735 -0.1573 0.4391 -0.6918 0.0000 39 F :pz 3.1040 -0.0000 2.4283 -2.0061 6.5835 -2.7041 0.0000 40 F :dxx 0.0127 0.0011 0.0194 -0.0075 -0.0017 -0.0129 0.0061 41 F :dyy 0.0127 -0.0011 0.0194 -0.0075 -0.0017 -0.0129 -0.0061 42 F :dzz 0.0064 -0.0000 0.0087 -0.0028 -0.0122 -0.0080 0.0000 43 F :dxx 0.0291 0.0034 0.0474 -0.0250 -0.0121 -0.0306 0.0065 44 F :dyy 0.0291 -0.0034 0.0474 -0.0250 -0.0121 -0.0306 -0.0065 45 F :dzz 0.0494 0.0000 0.0815 -0.0328 0.0393 -0.0151 -0.0000 46 F :dxx 0.4250 0.0063 0.6972 -0.3899 -0.0306 -0.4447 0.0216 47 F :dyy 0.4250 -0.0063 0.6972 -0.3899 -0.0306 -0.4447 -0.0216 48 F :dzz 0.2511 -0.0000 0.4586 -0.1768 -0.4869 -0.5439 0.0000 52 F :fxxz -0.0491 0.0025 -0.0576 -0.0085 0.0114 0.0666 -0.0005 53 F :fyyz -0.0491 -0.0025 -0.0576 -0.0085 0.0114 0.0666 0.0005 54 F :fzzz -0.0215 0.0000 -0.0295 -0.0405 0.0733 0.0631 -0.0000 56 F :g500 0.0125 0.0000 0.0171 -0.0057 0.0043 -0.0110 -0.0000 57 F :g500 0.0051 0.0003 0.0103 -0.0070 -0.0070 -0.0049 0.0016 59 F :g500 0.0051 -0.0003 0.0103 -0.0070 -0.0070 -0.0049 -0.0016 Orbital 15 10 B :dxx -0.1624 11 B :dyy 0.1624 13 B :dxx 1.0717 14 B :dyy -1.0717 16 B :dxx -0.2320 17 B :dyy 0.2320 19 B :fxxz 0.0389 20 B :fyyz -0.0389 22 B :fxxz -0.5096 23 B :fyyz 0.5096 25 B :g500 -0.0808 27 B :g500 -0.1150 28 B :g500 0.0808 29 B :g500 0.1150 46 F :dxx 0.0748 47 F :dyy -0.0748 52 F :fxxz -0.0252 53 F :fyyz 0.0252 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.4811 -0.2443 -0.5869 0.0547 -1.0718 0.9152 0.0000 2 B :px 0.0144 -0.5233 0.9393 0.8141 -2.1614 1.1652 -0.0000 3 B :px 0.2305 2.2907 -4.2776 -5.2835 5.9759 -9.3586 0.0000 4 B :px 0.1145 -1.3996 1.3559 0.7661 -0.9353 0.3652 -0.0000 5 B :dxz -0.0315 0.0025 0.1276 -0.2875 -0.1030 0.1331 0.0000 6 B :dxz -0.0645 -0.0270 -0.5767 1.4125 -0.5857 -2.2222 -0.0000 7 B :dxz -0.0034 -0.0293 0.4675 -1.8417 -1.3497 -1.2688 -0.0000 8 B :fxxx 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 -0.0264 9 B :fxyy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 0.0791 10 B :fxzz -0.0135 -0.0176 0.0344 -0.0037 -0.1248 -0.0630 -0.0000 11 B :fxxx -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 0.2178 12 B :fxyy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 -0.6535 13 B :fxzz -0.0180 -0.2511 0.4493 0.3201 -1.0836 0.4116 -0.0000 14 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 0.0044 15 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 -0.0132 16 B :g500 -0.0019 -0.0020 0.0605 -0.1475 -0.0374 0.0867 0.0000 17 F :px -0.9118 0.2261 0.2467 0.3222 0.0249 -0.3405 0.0000 18 F :px -0.0132 -0.0127 0.0516 0.0815 0.0817 0.3943 -0.0000 19 F :px 0.0864 0.0824 -0.2748 -0.1481 -0.0915 -1.5195 0.0000 20 F :px 0.0687 0.1471 0.1725 1.3077 2.9250 4.4124 0.0000 22 F :dxz 0.0114 0.0026 0.0050 0.0087 0.0402 0.0218 -0.0000 23 F :dxz 0.0010 -0.0277 0.0807 -0.1719 -0.3912 -0.5158 -0.0000 24 F :fxxx -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 0.0007 25 F :fxyy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 -0.0021 27 F :fxxx -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 -0.0014 28 F :fxyy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 0.0041 29 F :fxzz -0.0078 -0.0005 0.0158 0.0530 0.1047 0.2629 -0.0000 Orbital 8 9 10 11 1 B :px -0.1877 0.8252 0.5395 0.4949 2 B :px 0.5822 -3.2223 0.3690 0.7491 3 B :px 2.2457 8.1494 5.3469 4.1725 4 B :px 0.0551 -1.1388 -0.5368 -0.1890 5 B :dxz 0.8413 0.2632 -0.3202 -0.2245 6 B :dxz -3.7281 -3.7117 4.3240 3.3283 7 B :dxz 1.8363 -0.4510 0.5860 0.6770 8 B :fxxx -0.0166 -0.0561 -0.0285 -0.0612 9 B :fxyy -0.0166 -0.0561 -0.0285 -0.0612 10 B :fxzz 0.1331 -0.2089 0.0679 0.2113 11 B :fxxx -0.2065 -1.2226 -0.7968 -0.4346 12 B :fxyy -0.2065 -1.2226 -0.7968 -0.4346 13 B :fxzz 0.5948 -2.3945 0.8523 -0.0271 14 B :g500 0.3396 0.2037 -0.2402 -0.2573 15 B :g500 0.3396 0.2037 -0.2402 -0.2573 16 B :g500 0.4383 0.0894 -0.1247 -0.1554 17 F :px 0.3271 0.3124 -0.3843 -0.5269 18 F :px 0.0197 -1.0445 1.3792 -1.2317 19 F :px -0.6577 5.1447 -6.5786 4.4521 20 F :px -2.5827 1.8289 -1.9675 -3.4282 21 F :dxz 0.0128 -0.0140 -0.0035 0.0312 22 F :dxz -0.0234 0.0061 -0.0409 0.0139 23 F :dxz 0.8178 -0.9113 0.6024 1.6983 24 F :fxxx -0.0044 -0.0065 0.0092 -0.0261 25 F :fxyy -0.0044 -0.0065 0.0092 -0.0261 26 F :fxzz 0.0028 -0.0060 0.0129 -0.0180 27 F :fxxx -0.0114 -0.3986 0.5303 -0.5648 28 F :fxyy -0.0114 -0.3986 0.5303 -0.5648 29 F :fxzz -0.0827 -0.3127 0.4647 -0.7264 32 F :g500 0.0087 -0.0089 0.0074 0.0148 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.4811 -0.2443 -0.5869 0.0547 -1.0718 0.9152 -0.0000 2 B :py 0.0144 -0.5233 0.9393 0.8141 -2.1614 1.1652 -0.0000 3 B :py 0.2305 2.2907 -4.2776 -5.2835 5.9759 -9.3586 0.0000 4 B :py 0.1145 -1.3996 1.3559 0.7661 -0.9353 0.3652 0.0000 5 B :dyz -0.0315 0.0025 0.1276 -0.2875 -0.1030 0.1331 0.0000 6 B :dyz -0.0645 -0.0270 -0.5767 1.4125 -0.5857 -2.2222 -0.0000 7 B :dyz -0.0034 -0.0293 0.4675 -1.8417 -1.3497 -1.2688 -0.0000 8 B :fxxy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 0.0791 9 B :fyyy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 -0.0264 10 B :fyzz -0.0135 -0.0176 0.0344 -0.0037 -0.1248 -0.0630 -0.0000 11 B :fxxy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 -0.6535 12 B :fyyy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 0.2178 13 B :fyzz -0.0180 -0.2511 0.4493 0.3201 -1.0836 0.4116 -0.0000 14 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 -0.0132 15 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 0.0044 16 B :g500 -0.0019 -0.0020 0.0605 -0.1475 -0.0374 0.0867 0.0000 17 F :py -0.9118 0.2261 0.2467 0.3222 0.0249 -0.3405 -0.0000 18 F :py -0.0132 -0.0127 0.0516 0.0815 0.0817 0.3943 0.0000 19 F :py 0.0864 0.0824 -0.2748 -0.1481 -0.0915 -1.5195 0.0000 20 F :py 0.0687 0.1471 0.1725 1.3077 2.9250 4.4124 0.0000 22 F :dyz 0.0114 0.0026 0.0050 0.0087 0.0402 0.0218 0.0000 23 F :dyz 0.0010 -0.0277 0.0807 -0.1719 -0.3912 -0.5158 -0.0000 24 F :fxxy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 -0.0021 25 F :fyyy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 0.0007 27 F :fxxy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 0.0041 28 F :fyyy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 -0.0014 29 F :fyzz -0.0078 -0.0005 0.0158 0.0530 0.1047 0.2629 -0.0000 Orbital 8 9 10 11 1 B :py -0.1877 0.8252 0.5395 0.4949 2 B :py 0.5822 -3.2223 0.3690 0.7491 3 B :py 2.2457 8.1494 5.3469 4.1725 4 B :py 0.0551 -1.1388 -0.5368 -0.1890 5 B :dyz 0.8413 0.2632 -0.3202 -0.2245 6 B :dyz -3.7281 -3.7117 4.3240 3.3283 7 B :dyz 1.8363 -0.4510 0.5860 0.6770 8 B :fxxy -0.0166 -0.0561 -0.0285 -0.0612 9 B :fyyy -0.0166 -0.0561 -0.0285 -0.0612 10 B :fyzz 0.1331 -0.2089 0.0679 0.2113 11 B :fxxy -0.2065 -1.2226 -0.7968 -0.4346 12 B :fyyy -0.2065 -1.2226 -0.7968 -0.4346 13 B :fyzz 0.5948 -2.3945 0.8523 -0.0271 14 B :g500 0.3396 0.2037 -0.2402 -0.2573 15 B :g500 0.3396 0.2037 -0.2402 -0.2573 16 B :g500 0.4383 0.0894 -0.1247 -0.1554 17 F :py 0.3271 0.3124 -0.3843 -0.5269 18 F :py 0.0197 -1.0445 1.3792 -1.2317 19 F :py -0.6577 5.1447 -6.5786 4.4521 20 F :py -2.5827 1.8289 -1.9675 -3.4282 21 F :dyz 0.0128 -0.0140 -0.0035 0.0312 22 F :dyz -0.0234 0.0061 -0.0409 0.0139 23 F :dyz 0.8178 -0.9113 0.6024 1.6983 24 F :fxxy -0.0044 -0.0065 0.0092 -0.0261 25 F :fyyy -0.0044 -0.0065 0.0092 -0.0261 26 F :fyzz 0.0028 -0.0060 0.0129 -0.0180 27 F :fxxy -0.0114 -0.3986 0.5303 -0.5648 28 F :fyyy -0.0114 -0.3986 0.5303 -0.5648 29 F :fyzz -0.0827 -0.3127 0.4647 -0.7264 32 F :g500 0.0087 -0.0089 0.0074 0.0148 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2660 -0.6314 -0.3247 -0.3269 -1.5723 0.0000 -0.1203 2 B :dxy -1.5167 4.3953 2.1434 2.3952 6.7362 -0.0000 0.0158 3 B :dxy 1.3243 -1.0723 -0.4640 -0.1821 -0.8427 0.0000 -0.0414 4 B :fxyz -0.0001 -0.0313 0.0778 0.0677 -0.0868 0.0000 0.4935 5 B :fxyz 0.0427 0.4191 -1.0192 0.9845 -0.1101 -0.0000 -0.7531 6 B :g500 0.1267 -0.3362 -0.1615 -0.1702 -0.7112 -0.2887 0.0605 7 B :g500 0.1267 -0.3362 -0.1615 -0.1702 -0.7112 0.2887 0.0605 8 B :g500 0.1314 -0.3160 -0.2301 -0.0408 -0.7502 0.0000 -0.7834 9 F :dxy 0.0022 0.0121 -0.0092 0.0001 -0.0055 0.0000 0.0155 10 F :dxy 0.0068 0.0130 0.0038 -0.1394 -0.0042 -0.0000 -0.0130 11 F :dxy 0.0125 0.0432 0.1496 -1.7874 0.3087 0.0000 0.9162 12 F :fxyz -0.0014 -0.0023 0.0083 -0.0112 0.0089 -0.0000 0.0283 13 F :fxyz 0.0050 -0.0010 -0.0504 0.0983 -0.0202 -0.0000 -0.3446 14 F :g500 -0.0000 0.0024 -0.0027 0.0297 -0.0048 -0.0001 0.0134 15 F :g500 -0.0000 0.0024 -0.0027 0.0297 -0.0048 0.0001 0.0134 16 F :g500 0.0006 0.0033 -0.0063 0.0192 -0.0048 0.0000 0.0220 Orbital 8 9 10 1 B :dxy 0.1434 0.2908 -0.0645 2 B :dxy -1.4001 5.3586 -1.2902 3 B :dxy 0.0593 -0.5065 0.0503 4 B :fxyz -0.9575 -0.1938 -0.0518 5 B :fxyz -0.2225 -0.0650 -0.4613 6 B :g500 0.2000 -0.6854 0.1034 7 B :g500 0.2000 -0.6854 0.1034 8 B :g500 -0.5817 -0.7684 0.0517 9 F :dxy -0.0297 -0.0116 -0.2328 10 F :dxy -0.0751 -0.0210 0.0309 11 F :dxy 1.3493 0.3064 1.3402 12 F :fxyz 0.0075 0.0108 0.0426 13 F :fxyz -0.0460 -0.2134 -0.5736 14 F :g500 -0.0209 -0.0082 -0.1466 15 F :g500 -0.0209 -0.0082 -0.1466 16 F :g500 0.0233 0.0023 -0.1479 Total CPU time used in SIRIUS : 2.58 seconds Total wall time used in SIRIUS : 0.99 seconds Date and time (Linux) : Wed Jan 22 11:42:58 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4468 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6341 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.1957688158119595 Iter. 1: Coupled cluster CC2 energy : -124.1957075738107221 Iter. 2: Coupled cluster CC2 energy : -124.1977982427018219 Iter. 3: Coupled cluster CC2 energy : -124.1981194179249712 Iter. 4: Coupled cluster CC2 energy : -124.1980564489746968 Iter. 5: Coupled cluster CC2 energy : -124.1980534307490558 Iter. 6: Coupled cluster CC2 energy : -124.1980567774407831 Iter. 7: Coupled cluster CC2 energy : -124.1980566350936215 Iter. 8: Coupled cluster CC2 energy : -124.1980565403088690 Iter. 9: Coupled cluster CC2 energy : -124.1980565479753693 CC2 energy converged to within 0.10D-07 is -124.198056547975 Final 2-norm of the CC vector function: 5.88257229D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8575890490 Total MP2 energy: -124.1957688158 Total CC2 energy: -124.1980565480 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2890080956 7.8643103294 2 0.3436151231 9.3502431362 3 0.4913827416 13.3712045755 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.909048452366875 @@ 1 2 -123.854441424832046 @@ 1 3 -123.706673806386178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2780 % Double Excitation Contribution : 2.7220 % ||T1||/||T2|| : 5.9781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.963700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082632 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.045692 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.043326 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051338 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.033876 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.033876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6089 % Double Excitation Contribution : 2.3911 % ||T1||/||T2|| : 6.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.965232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065332 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.079761 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.038663 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2355 % Double Excitation Contribution : 2.7645 % ||T1||/||T2|| : 5.9307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.974955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.047438 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.066089 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.040203 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.044308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033254 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2625234267 7.1436258272 2 0.3094057961 8.4193599933 3 0.4548192873 12.3762623716 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.935533121308069 @@ 1 2 -123.888650751919855 @@ 1 3 -123.743237260722026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4747 % Double Excitation Contribution (+/-): 0.0952 % / 0.4300 % ||T1||/||T2|| : 13.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.950408 | | 1 1 | 3 3 | 113 | | -0.202866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025548 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.022115 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019282 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.014654 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.017809 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015121 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5693 % Double Excitation Contribution (+/-): 0.0529 % / 0.3778 % ||T1||/||T2|| : 15.2048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.965517 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031814 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.016382 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015692 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3865 % Double Excitation Contribution (+/-): 0.0976 % / 0.5159 % ||T1||/||T2|| : 12.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.225671 | | 1 1 | 3 3 | 113 | | 0.946884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.016082 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.038985 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.020536 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.015895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015665 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697209393 7.3394801090 2 0.3955463923 10.7633648525 3 0.5550261600 15.1030300852 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.928335608666160 @@ 2 2 -123.802510155721137 @@ 2 3 -123.643030388016939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7549 % Double Excitation Contribution : 3.2451 % ||T1||/||T2|| : 5.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.954876 | | 2 1 | 2 3 | 64 | | 0.218788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079437 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.064025 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.057021 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.039274 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.036583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4165 % Double Excitation Contribution : 2.5835 % ||T1||/||T2|| : 6.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.214915 | | 2 1 | 2 3 | 64 | | 0.940224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.065625 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.032147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3109 % Double Excitation Contribution : 3.6891 % ||T1||/||T2|| : 5.1095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.967938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065153 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.068305 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.059238 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.042539 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.050737 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.039348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038414 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1875607757 5.1037883290 2 0.3515304159 9.5656292078 3 0.5509908246 14.9932230239 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.010495772324177 @@ 2 2 -123.846526132102014 @@ 2 3 -123.647065723393581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6799 % Double Excitation Contribution (+/-): 0.0560 % / 0.2641 % ||T1||/||T2|| : 17.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.792907 | | 2 1 | 2 3 | 64 | | 0.589639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.017362 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.015978 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.012963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199680 Printed all double excitations greater than 0.011315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4147 % Double Excitation Contribution (+/-): 0.0781 % / 0.5072 % ||T1||/||T2|| : 13.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.593867 | | 2 1 | 2 3 | 64 | | 0.772141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019047 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020303 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016116 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.026740 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019772 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4143 % Double Excitation Contribution (+/-): 0.0859 % / 0.4998 % ||T1||/||T2|| : 13.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.979932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027385 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.026411 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018180 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016977 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015306 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697209393 7.3394801090 2 0.3955463923 10.7633648525 3 0.5550261600 15.1030300852 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.928335608666202 @@ 3 2 -123.802510155721180 @@ 3 3 -123.643030388017209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7549 % Double Excitation Contribution : 3.2451 % ||T1||/||T2|| : 5.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.954876 | | 3 1 | 2 3 | 64 | | 0.218788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079437 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.064025 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.057021 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.039274 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.036583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4165 % Double Excitation Contribution : 2.5835 % ||T1||/||T2|| : 6.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.214915 | | 3 1 | 2 3 | 64 | | 0.940224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.065625 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.032147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3109 % Double Excitation Contribution : 3.6891 % ||T1||/||T2|| : 5.1095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.967938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065153 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.068305 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.059238 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.042539 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.050737 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.039348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1875607757 5.1037883290 2 0.3515304159 9.5656292078 3 0.5509908246 14.9932230239 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.010495772324191 @@ 3 2 -123.846526132102014 @@ 3 3 -123.647065723393837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6799 % Double Excitation Contribution (+/-): 0.0560 % / 0.2641 % ||T1||/||T2|| : 17.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.792907 | | 3 1 | 2 3 | 64 | | 0.589639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.017362 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.015978 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.012963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199680 Printed all double excitations greater than 0.011315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4147 % Double Excitation Contribution (+/-): 0.0781 % / 0.5072 % ||T1||/||T2|| : 13.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.593867 | | 3 1 | 2 3 | 64 | | 0.772141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.019047 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020303 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016116 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.026740 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019772 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4143 % Double Excitation Contribution (+/-): 0.0859 % / 0.4998 % ||T1||/||T2|| : 13.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.979932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027385 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.026411 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018180 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016977 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015306 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4826667528 13.1340304549 2 0.6932011539 18.8629629323 3 0.6942916186 18.8926359862 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.715389795210442 @@ 4 2 -123.504855394122544 @@ 4 3 -123.503764929422076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9851 % Double Excitation Contribution : 4.0149 % ||T1||/||T2|| : 4.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.976669 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.086288 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.051086 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.051084 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.047170 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.072827 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.050612 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.061726 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8064 % Double Excitation Contribution : 4.1936 % ||T1||/||T2|| : 4.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.579363 | | 2 3 | 2 1 | 81 | | -0.345477 | | 3 2 | 1 1 | 49 | | 0.579143 | | 3 2 | 2 1 | 50 | | 0.345358 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.014888 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.014912 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.008291 | | 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | -0.008838 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016157 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.015260 | | 4 2 2 1 | 10 2 1 3 | 103 64 | 10435 | 0.008728 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.008291 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.008838 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.016163 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015265 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.008731 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.016157 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015259 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.008294 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.008727 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.008841 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.016163 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.015264 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.008294 | | 3 1 1 2 | 2 26 3 1 | 64 119 | 19416 | 0.008731 | | 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | -0.008841 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010565 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.009143 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.020421 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.008932 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.022615 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.012440 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013861 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.010194 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.010914 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010570 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.009146 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.020432 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008936 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.022622 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.012446 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.008934 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.015382 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014185 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.015024 | | 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.008405 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.017295 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.011592 | | 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | 0.013141 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.032954 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.028952 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031338 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.025331 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.013327 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.013169 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.015268 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.019857 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.013975 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014209 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.015387 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014191 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.015030 | | 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.008409 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.017304 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.011598 | | 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | -0.013146 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032966 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.027684 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028426 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022083 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.012704 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | -0.011108 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.008934 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.032955 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.027674 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028415 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022073 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.012697 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | 0.011104 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.016546 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.019857 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012585 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012534 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.032966 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.028962 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031350 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025343 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.013334 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.013174 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013866 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.010197 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.010918 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.016552 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.019865 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.012589 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012538 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.015274 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.019865 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.013980 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.008191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1867 % Double Excitation Contribution : 4.8133 % ||T1||/||T2|| : 4.4470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.582963 | | 2 3 | 2 1 | 81 | | 0.337954 | | 3 2 | 1 1 | 49 | | 0.583197 | | 3 2 | 2 1 | 50 | | 0.338103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.045754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195127 Printed all double excitations greater than 0.043879 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4700875406 12.7917326788 2 0.6777555268 18.4426660409 3 0.6921312622 18.8338496986 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.727969007405690 @@ 4 2 -123.520301021150075 @@ 4 3 -123.505925285807990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5223 % Double Excitation Contribution (+/-): 0.0647 % / 0.4130 % ||T1||/||T2|| : 14.4341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.990174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.026998 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.022756 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018326 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017822 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.015713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6737 % Double Excitation Contribution (+/-): 0.3652 % / 0.9612 % ||T1||/||T2|| : 8.6253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.567070 | | 2 3 | 2 1 | 81 | | 0.369173 | | 3 2 | 1 1 | 49 | | 0.567048 | | 3 2 | 2 1 | 50 | | 0.369159 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.007693 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.007709 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005805 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006491 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008400 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008001 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008399 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008000 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005805 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006492 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005084 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008354 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.009417 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006954 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.009407 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.010622 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004650 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | 0.005029 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | -0.005952 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.006882 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006961 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007663 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005155 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004968 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005595 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005589 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005084 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.008349 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.009411 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006954 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.009410 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.010625 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004650 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | 0.005028 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | -0.005952 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006783 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007339 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005943 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006782 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.006663 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.007183 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.007651 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008309 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005451 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005572 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | 0.005748 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | -0.006329 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.015382 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.013585 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014994 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012413 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | 0.006572 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006408 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.007623 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009304 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007402 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007338 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006785 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.007340 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.005943 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006782 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.006662 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.007182 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.007650 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.008309 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.005451 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.005572 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | 0.005749 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | -0.006330 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.013413 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.012050 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013196 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010417 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006054 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005324 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.013410 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.004652 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.012049 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.011508 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013197 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009748 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010418 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | -0.006857 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | 0.006054 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | 0.005006 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | -0.005323 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006596 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009177 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.005244 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006279 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006415 | | 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | -0.004750 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.015386 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.013586 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014993 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012411 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.006572 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006410 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.006881 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006961 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007664 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005156 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004969 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005596 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.005590 | | 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | -0.005007 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.004653 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.006596 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009177 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006280 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006415 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.011508 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.005244 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.007623 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009304 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007403 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007338 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009747 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.006857 | | 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | 0.004750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.004607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4161 % Double Excitation Contribution (+/-): 0.4052 % / 1.1788 % ||T1||/||T2|| : 7.8825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.587135 | | 2 3 | 2 1 | 81 | | -0.349684 | | 3 2 | 1 1 | 49 | | 0.587201 | | 3 2 | 2 1 | 50 | | 0.349718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.023230 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.015683 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.015698 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.009797 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006161 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006693 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006160 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006694 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006161 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.006693 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006160 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006693 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005354 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008954 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010335 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.007279 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010043 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.011453 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | 0.005347 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | -0.006302 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007053 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007018 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007683 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005160 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005526 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005444 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005353 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.008950 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010328 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.007278 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.010043 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.011454 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.005346 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006301 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.007197 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007792 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006311 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007186 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.007044 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.007611 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.008083 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008763 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005737 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005874 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | 0.006054 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | -0.006659 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.018745 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.015629 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016261 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.013257 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | 0.006972 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006750 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009337 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010132 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007434 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007216 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007197 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007792 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006310 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007185 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.007043 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.007610 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008081 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008761 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005736 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005873 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.006054 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.006659 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.014640 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.013050 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014006 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010756 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.006214 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005551 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.014639 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.005644 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013050 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012758 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014008 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010562 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010759 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | -0.007511 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | 0.006216 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | 0.005268 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | -0.005551 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.006758 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009970 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.005323 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006001 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006315 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018746 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.015629 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016259 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.013254 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.006970 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006750 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007051 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007017 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007683 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.005159 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.005526 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.005443 | | 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.005268 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.005644 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.006757 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009969 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006001 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.006315 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012756 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005322 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.009336 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.010131 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007434 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007215 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.010559 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.007510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.005034 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.1980565479753693 Iter. 1: Coupled cluster CCSD energy : -124.1993209610371025 Iter. 2: Coupled cluster CCSD energy : -124.2056281760926595 Iter. 3: Coupled cluster CCSD energy : -124.2053669252575503 Iter. 4: Coupled cluster CCSD energy : -124.2051695962176154 Iter. 5: Coupled cluster CCSD energy : -124.2051932378303434 Iter. 6: Coupled cluster CCSD energy : -124.2051893469584343 Iter. 7: Coupled cluster CCSD energy : -124.2051895043359480 Iter. 8: Coupled cluster CCSD energy : -124.2051897852376925 Iter. 9: Coupled cluster CCSD energy : -124.2051898243121713 Iter. 10: Coupled cluster CCSD energy : -124.2051898192994344 CCSD energy converged to within 0.10D-07 is -124.205189819299 Final 2-norm of the CC vector function: 1.05005739D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8575890490 Total RSTAR energy: -124.1980565480 Total CCSD energy: -124.2051898193 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2887612471 7.8575932402 2 0.3412457820 9.2857700848 3 0.4894817854 13.3194769254 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.916428572183960 @@ 1 2 -123.863944037269562 @@ 1 3 -123.715708033931989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6284 % Double Excitation Contribution : 4.3716 % ||T1||/||T2|| : 4.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.956961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.091518 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.061423 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071230 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.068394 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.042698 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4477 % Double Excitation Contribution : 4.5523 % ||T1||/||T2|| : 4.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.956828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.088439 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.099882 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057939 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.070881 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.044887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5774 % Double Excitation Contribution : 5.4226 % ||T1||/||T2|| : 4.1763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.960993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.054137 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.092665 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.047312 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051074 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.060976 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.048323 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.064673 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.048323 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.064673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194502 Printed all double excitations greater than 0.046573 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2643625787 7.1936717001 2 0.3110971941 8.4653852741 3 0.4554028370 12.3921415666 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.940827240585961 @@ 1 2 -123.894092625242919 @@ 1 3 -123.749786982347118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1661 % Double Excitation Contribution (+/-): 0.1042 % / 0.7296 % ||T1||/||T2|| : 10.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952245 | | 1 1 | 3 3 | 113 | | -0.200778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.032477 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027561 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024054 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.019616 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026838 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.019257 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.019257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2348 % Double Excitation Contribution (+/-): 0.0521 % / 0.7131 % ||T1||/||T2|| : 11.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.967311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041588 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026250 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022966 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.028901 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9894 % Double Excitation Contribution (+/-): 0.1023 % / 0.9084 % ||T1||/||T2|| : 9.8968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.218268 | | 1 1 | 3 3 | 113 | | 0.946966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050398 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.028857 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020106 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679980630 7.2925982603 2 0.3951974567 10.7538698339 3 0.5473118233 14.8931123052 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.937191756280939 @@ 2 2 -123.809992362566945 @@ 2 3 -123.657877996047233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5957 % Double Excitation Contribution : 5.4043 % ||T1||/||T2|| : 4.1837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.942920 | | 2 1 | 2 3 | 64 | | 0.221125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.097608 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081577 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077613 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.056696 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.049107 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4268 % Double Excitation Contribution : 4.5732 % ||T1||/||T2|| : 4.5680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.211531 | | 2 1 | 2 3 | 64 | | 0.929113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072835 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.083827 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044151 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.046631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1149 % Double Excitation Contribution : 10.8851 % ||T1||/||T2|| : 2.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.925034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.145268 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.076591 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.083044 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.157665 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.074592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188801 Printed all double excitations greater than 0.065985 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1899681934 5.1692974989 2 0.3514364722 9.5630728706 3 0.5490977352 14.9417094405 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.015221625875725 @@ 2 2 -123.853753347092493 @@ 2 3 -123.656092084129469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4458 % Double Excitation Contribution (+/-): 0.0584 % / 0.4957 % ||T1||/||T2|| : 13.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.794392 | | 2 1 | 2 3 | 64 | | 0.585797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025346 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022459 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016917 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018762 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.015375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9549 % Double Excitation Contribution (+/-): 0.0835 % / 0.9616 % ||T1||/||T2|| : 9.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.586943 | | 2 1 | 2 3 | 64 | | 0.774319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.021620 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025731 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.021767 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022242 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.040980 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028635 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7151 % Double Excitation Contribution (+/-): 0.0903 % / 1.1946 % ||T1||/||T2|| : 8.7650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.977700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038481 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.039459 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027994 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026793 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024550 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.025279 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022671 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679980630 7.2925982603 2 0.3951974567 10.7538698339 3 0.5473118233 14.8931123052 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.937191756280939 @@ 3 2 -123.809992362566959 @@ 3 3 -123.657877996047219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5957 % Double Excitation Contribution : 5.4043 % ||T1||/||T2|| : 4.1837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.942920 | | 3 1 | 2 3 | 64 | | 0.221125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.097608 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081577 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077613 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.056696 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.049107 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4268 % Double Excitation Contribution : 4.5732 % ||T1||/||T2|| : 4.5680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.211531 | | 3 1 | 2 3 | 64 | | 0.929113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072835 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.083827 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044151 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.046631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1149 % Double Excitation Contribution : 10.8851 % ||T1||/||T2|| : 2.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.925034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.145268 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.076591 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.083044 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.157665 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.074592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188801 Printed all double excitations greater than 0.065985 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1899681934 5.1692974989 2 0.3514364722 9.5630728706 3 0.5490977352 14.9417094405 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.015221625875739 @@ 3 2 -123.853753347092507 @@ 3 3 -123.656092084129412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4458 % Double Excitation Contribution (+/-): 0.0584 % / 0.4957 % ||T1||/||T2|| : 13.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.794392 | | 3 1 | 2 3 | 64 | | 0.585797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025346 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022459 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016917 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018762 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.015375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9549 % Double Excitation Contribution (+/-): 0.0835 % / 0.9616 % ||T1||/||T2|| : 9.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.586943 | | 3 1 | 2 3 | 64 | | 0.774319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.021620 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025731 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.021767 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022242 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.040980 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028635 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7151 % Double Excitation Contribution (+/-): 0.0903 % / 1.1946 % ||T1||/||T2|| : 8.7650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.977700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038481 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.039459 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027994 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026793 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024550 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.025279 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022671 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4642594569 12.6331424535 2 0.5914174489 16.0932874309 3 0.6786519394 18.4670586671 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.740930362448452 @@ 4 2 -123.613772370385320 @@ 4 3 -123.526537879927290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4999 % Double Excitation Contribution : 20.5001 % ||T1||/||T2|| : 1.9693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.885593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.226649 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.210243 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.210243 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.171282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.178325 Printed all double excitations greater than 0.090554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7114 % Double Excitation Contribution : 77.2886 % ||T1||/||T2|| : 0.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.147713 | | 3 2 | 1 1 | 49 | | 0.147713 | | 4 1 | 1 3 | 33 | | 0.401536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.508394 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.438009 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.438009 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.240515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.095313 Printed all double excitations greater than 0.175828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1350 % Double Excitation Contribution : 67.8650 % ||T1||/||T2|| : 0.6881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.363670 | | 2 3 | 2 1 | 81 | | -0.146784 | | 3 2 | 1 1 | 49 | | 0.363670 | | 3 2 | 2 1 | 50 | | 0.146784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.535963 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.535963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.113376 Printed all double excitations greater than 0.164760 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4685978819 12.7511970037 2 0.5505865974 14.9822234430 3 0.6714350180 18.2706762458 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.736591937424322 @@ 4 2 -123.654603221888181 @@ 4 3 -123.533754801338546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9482 % Double Excitation Contribution (+/-): 0.0734 % / 0.9785 % ||T1||/||T2|| : 9.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.987707 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041102 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.035414 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031010 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027803 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9918 % Double Excitation Contribution (+/-): 0.3794 % / 85.6288 % ||T1||/||T2|| : 0.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.215679 | | 2 3 | 2 1 | 81 | | 0.144870 | | 3 2 | 1 1 | 49 | | -0.215679 | | 3 2 | 2 1 | 50 | | -0.144870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.520865 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.466848 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.466848 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.319156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.074811 Printed all double excitations greater than 0.185481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3716 % Double Excitation Contribution (+/-): 0.3609 % / 8.2675 % ||T1||/||T2|| : 3.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.559299 | | 2 3 | 2 1 | 81 | | 0.332841 | | 3 2 | 1 1 | 49 | | 0.559299 | | 3 2 | 2 1 | 50 | | 0.332842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.175984 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.175984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.058748 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.2051898192994344 Iter. 1: Coupled cluster CC3 energy : -124.2151806412636432 Iter. 2: Coupled cluster CC3 energy : -124.2151566577214084 Iter. 3: Coupled cluster CC3 energy : -124.2154698478712334 Iter. 4: Coupled cluster CC3 energy : -124.2155255426327471 Iter. 5: Coupled cluster CC3 energy : -124.2155141092766826 Iter. 6: Coupled cluster CC3 energy : -124.2155150547314548 Iter. 7: Coupled cluster CC3 energy : -124.2155152447415674 Iter. 8: Coupled cluster CC3 energy : -124.2155151381928704 Iter. 9: Coupled cluster CC3 energy : -124.2155151408128120 CC3 energy converged to within 0.10D-07 is -124.215515140813 Final 2-norm of the CC vector function: 4.62354302D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8575890490 Total RSTAR energy: -124.2051898193 Total CC3 energy: -124.2155151408 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.489482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858994211 7.7797189937 2 0.3397159069 9.2441400638 3 0.4862848050 13.2324826634 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.929615719685557 @@ 1 2 -123.875799233953188 @@ 1 3 -123.729230335847717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8778 % Double Excitation Contribution : 5.1222 % ||T1||/||T2|| : 4.3038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101818 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062690 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073989 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075723 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.050053 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.048249 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.048249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9719 % Double Excitation Contribution : 5.0281 % ||T1||/||T2|| : 4.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.954934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093486 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.103008 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059788 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194907 Printed all double excitations greater than 0.044847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5163 % Double Excitation Contribution : 7.4837 % ||T1||/||T2|| : 3.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.950650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055248 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.095707 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.061350 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.070397 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.096115 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.070397 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.096115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192371 Printed all double excitations greater than 0.054713 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= 0.486285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285903 7.779826 2 0.339718 9.244199 3 0.486289 13.232606 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.729225815263902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8778 % Double Excitation Contribution : 5.1222 % ||T1||/||T2|| : 4.3038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101818 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062691 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073989 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075723 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.050053 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.048249 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.048249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9719 % Double Excitation Contribution : 5.0281 % ||T1||/||T2|| : 4.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.954934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093486 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.103008 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059788 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194907 Printed all double excitations greater than 0.044847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5163 % Double Excitation Contribution : 7.4837 % ||T1||/||T2|| : 3.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.950649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055247 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.095707 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.061350 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.070397 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.096115 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.070397 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.096115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192371 Printed all double excitations greater than 0.054713 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= 0.339718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286156 7.786692 2 0.339852 9.247849 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= 0.339852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286156 7.786688 2 0.339852 9.247846 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.875663027570852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9218 % Double Excitation Contribution : 5.0782 % ||T1||/||T2|| : 4.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101129 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062581 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073817 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075304 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.050053 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.047877 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9959 % Double Excitation Contribution : 5.0041 % ||T1||/||T2|| : 4.3570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.955035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093154 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.102793 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059691 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044740 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286242 7.789047 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.929272926205527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9360 % Double Excitation Contribution : 5.0640 % ||T1||/||T2|| : 4.3298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100902 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062536 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073775 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075169 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.050059 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.047757 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.047757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045006 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.455403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2621897577 7.1345462322 2 0.3105882663 8.4515366463 3 0.4535742293 12.3423826221 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.953325383132579 @@ 1 2 -123.904926874480410 @@ 1 3 -123.761940911479542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0185 % Double Excitation Contribution (+/-): 0.1299 % / 0.8516 % ||T1||/||T2|| : 10.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.953262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034936 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029503 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025104 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.020016 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027460 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022577 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1337 % Double Excitation Contribution (+/-): 0.0639 % / 0.8024 % ||T1||/||T2|| : 10.6973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044377 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026863 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024654 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029347 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8067 % Double Excitation Contribution (+/-): 0.1251 % / 1.0682 % ||T1||/||T2|| : 9.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.210802 | | 1 1 | 3 3 | 113 | | 0.948291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055173 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.029992 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021847 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= 0.453574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262191 7.134586 2 0.310589 8.451548 3 0.453575 12.342409 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.761939941992154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0185 % Double Excitation Contribution (+/-): 0.1299 % / 0.8516 % ||T1||/||T2|| : 10.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.953262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034936 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029503 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025104 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.020016 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027460 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022577 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1337 % Double Excitation Contribution (+/-): 0.0639 % / 0.8024 % ||T1||/||T2|| : 10.6973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044377 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026863 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024654 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029347 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8067 % Double Excitation Contribution (+/-): 0.1251 % / 1.0682 % ||T1||/||T2|| : 9.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.210803 | | 1 1 | 3 3 | 113 | | 0.948290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055173 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.029992 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021847 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= 0.310589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262398 7.140207 2 0.310683 8.454123 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.904831811993461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0257 % Double Excitation Contribution (+/-): 0.1288 % / 0.8454 % ||T1||/||T2|| : 10.0817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.953226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034765 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029395 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025049 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.019986 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027434 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022419 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1385 % Double Excitation Contribution (+/-): 0.0634 % / 0.7981 % ||T1||/||T2|| : 10.7277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044210 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026832 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024571 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029315 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018563 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262461 7.141921 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.953054377665794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0275 % Double Excitation Contribution (+/-): 0.1285 % / 0.8440 % ||T1||/||T2|| : 10.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.953227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034731 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029366 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025035 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.019978 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027432 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.022385 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.022385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019723 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2660486733 7.2395526682 2 0.3935344575 10.7086173239 3 0.5424947799 14.7620338881 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.949466467496450 @@ 2 2 -123.821980683277246 @@ 2 3 -123.673020360900992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8815 % Double Excitation Contribution : 6.1185 % ||T1||/||T2|| : 3.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.939919 | | 2 1 | 2 3 | 64 | | 0.217408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107966 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084696 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081531 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060711 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7006 % Double Excitation Contribution : 5.2994 % ||T1||/||T2|| : 4.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.207043 | | 2 1 | 2 3 | 64 | | 0.926455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083232 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091532 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046151 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0321 % Double Excitation Contribution : 15.9679 % ||T1||/||T2|| : 2.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.897466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107105 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178945 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082454 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.085792 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.093117 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.102493 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.190904 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.080930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.183338 Printed all double excitations greater than 0.079920 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= 0.542495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266055 7.239722 2 0.393541 10.708788 3 0.542506 14.762344 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.673008956552934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8816 % Double Excitation Contribution : 6.1184 % ||T1||/||T2|| : 3.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.939920 | | 2 1 | 2 3 | 64 | | 0.217410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107964 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084698 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081530 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060711 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7006 % Double Excitation Contribution : 5.2994 % ||T1||/||T2|| : 4.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.207035 | | 2 1 | 2 3 | 64 | | 0.926457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083231 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091531 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046150 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194629 Printed all double excitations greater than 0.046041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0321 % Double Excitation Contribution : 15.9679 % ||T1||/||T2|| : 2.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.897467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107106 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178944 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082455 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.085791 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.093117 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.102493 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.190904 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.080930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.183338 Printed all double excitations greater than 0.079920 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= 0.393541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266262 7.245369 2 0.393747 10.714396 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= 0.393747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266262 7.245362 2 0.393747 10.714390 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.821768555713547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9207 % Double Excitation Contribution : 6.0793 % ||T1||/||T2|| : 3.9305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.940121 | | 2 1 | 2 3 | 64 | | 0.217486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107330 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084512 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081342 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060499 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193825 Printed all double excitations greater than 0.049313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7402 % Double Excitation Contribution : 5.2598 % ||T1||/||T2|| : 4.2441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.207049 | | 2 1 | 2 3 | 64 | | 0.926658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.082484 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091100 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046054 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194669 Printed all double excitations greater than 0.045869 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266424 7.249779 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266424 7.249774 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.949090835105409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9497 % Double Excitation Contribution : 6.0503 % ||T1||/||T2|| : 3.9406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.940281 | | 2 1 | 2 3 | 64 | | 0.217507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.106862 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084387 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081195 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060342 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.049208 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193855 Printed all double excitations greater than 0.049195 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.549098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1897952610 5.1645917696 2 0.3501007532 9.5267261075 3 0.5472180958 14.8905618522 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.025719879766712 @@ 2 2 -123.865414387613342 @@ 2 3 -123.668297044984385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.0682 % / 0.5685 % ||T1||/||T2|| : 12.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.796929 | | 2 1 | 2 3 | 64 | | 0.581754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028167 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023295 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017927 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.1037 % / 1.1030 % ||T1||/||T2|| : 9.0482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.583176 | | 2 1 | 2 3 | 64 | | 0.776144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023059 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026818 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022838 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022371 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045299 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029651 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.1125 % / 1.5919 % ||T1||/||T2|| : 7.5942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.976138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030949 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040833 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.042968 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028541 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028587 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.039713 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 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= 0.547218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189796 5.164624 2 0.350102 9.526750 3 0.547219 14.890590 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.668296009057997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.0682 % / 0.5685 % ||T1||/||T2|| : 12.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.796929 | | 2 1 | 2 3 | 64 | | 0.581754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028167 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023295 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017927 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.1037 % / 1.1030 % ||T1||/||T2|| : 9.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.583174 | | 2 1 | 2 3 | 64 | | 0.776145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023059 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026818 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022838 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022371 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045299 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029651 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.1125 % / 1.5919 % ||T1||/||T2|| : 7.5942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.976139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030949 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040833 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.042968 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028541 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028587 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.039713 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 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= 0.350102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189976 5.169511 2 0.350318 9.532633 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= 0.350318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189976 5.169507 2 0.350318 9.532631 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.865197404323780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3680 % Double Excitation Contribution (+/-): 0.0677 % / 0.5642 % ||T1||/||T2|| : 12.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.796835 | | 2 1 | 2 3 | 64 | | 0.581940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027969 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023222 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017878 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8044 % Double Excitation Contribution (+/-): 0.1024 % / 1.0932 % ||T1||/||T2|| : 9.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.583295 | | 2 1 | 2 3 | 64 | | 0.776135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022841 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026679 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022736 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022358 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045061 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029595 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190108 5.173091 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190108 5.173089 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 -124.025407609662452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3715 % Double Excitation Contribution (+/-): 0.0674 % / 0.5611 % ||T1||/||T2|| : 12.5739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.796820 | | 2 1 | 2 3 | 64 | | 0.582013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027830 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023171 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017841 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2660486733 7.2395526682 2 0.3935344575 10.7086173239 3 0.5424947799 14.7620338881 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.949466467496421 @@ 3 2 -123.821980683277133 @@ 3 3 -123.673020360900807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8815 % Double Excitation Contribution : 6.1185 % ||T1||/||T2|| : 3.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.939919 | | 3 1 | 2 3 | 64 | | 0.217408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107966 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084696 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081531 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060711 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7006 % Double Excitation Contribution : 5.2994 % ||T1||/||T2|| : 4.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.207043 | | 3 1 | 2 3 | 64 | | 0.926455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083232 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091532 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046151 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0321 % Double Excitation Contribution : 15.9679 % ||T1||/||T2|| : 2.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.897466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107105 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178945 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082454 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.085792 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.093117 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.102493 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.190904 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.080930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.183338 Printed all double excitations greater than 0.079920 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= 0.542495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266055 7.239722 2 0.393541 10.708788 3 0.542506 14.762344 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.673008956552763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8816 % Double Excitation Contribution : 6.1184 % ||T1||/||T2|| : 3.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.939920 | | 3 1 | 2 3 | 64 | | 0.217410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107964 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084698 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081530 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060711 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7006 % Double Excitation Contribution : 5.2994 % ||T1||/||T2|| : 4.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.207035 | | 3 1 | 2 3 | 64 | | 0.926457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083231 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091531 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046150 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194629 Printed all double excitations greater than 0.046041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0321 % Double Excitation Contribution : 15.9679 % ||T1||/||T2|| : 2.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.897467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107106 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.178944 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082455 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.085791 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.093117 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.102493 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.190904 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.080930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.183338 Printed all double excitations greater than 0.079920 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= 0.393541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266262 7.245369 2 0.393747 10.714396 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= 0.393747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266262 7.245362 2 0.393747 10.714390 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.821768555713419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9207 % Double Excitation Contribution : 6.0793 % ||T1||/||T2|| : 3.9305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.940121 | | 3 1 | 2 3 | 64 | | 0.217486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107330 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084512 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081342 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060499 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193825 Printed all double excitations greater than 0.049313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7402 % Double Excitation Contribution : 5.2598 % ||T1||/||T2|| : 4.2441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.207049 | | 3 1 | 2 3 | 64 | | 0.926658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.082484 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.091100 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.046054 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194669 Printed all double excitations greater than 0.045869 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266424 7.249779 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266424 7.249774 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.949090835105380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9497 % Double Excitation Contribution : 6.0503 % ||T1||/||T2|| : 3.9406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.940281 | | 3 1 | 2 3 | 64 | | 0.217507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.106862 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084387 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081195 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060342 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.049208 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.056631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193855 Printed all double excitations greater than 0.049195 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.549098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1897952610 5.1645917696 2 0.3501007532 9.5267261075 3 0.5472180958 14.8905618522 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.025719879766712 @@ 3 2 -123.865414387613228 @@ 3 3 -123.668297044984143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.0682 % / 0.5685 % ||T1||/||T2|| : 12.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.796929 | | 3 1 | 2 3 | 64 | | 0.581754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028167 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023295 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017927 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.1037 % / 1.1030 % ||T1||/||T2|| : 9.0482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.583176 | | 3 1 | 2 3 | 64 | | 0.776144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023059 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026818 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022838 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022371 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045299 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029651 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.1125 % / 1.5919 % ||T1||/||T2|| : 7.5942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.976138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030949 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040833 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.042968 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028541 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028587 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.039713 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 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= 0.547218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189796 5.164624 2 0.350102 9.526750 3 0.547219 14.890590 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.668296009057769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.0682 % / 0.5685 % ||T1||/||T2|| : 12.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.796929 | | 3 1 | 2 3 | 64 | | 0.581754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028167 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023295 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017927 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.1037 % / 1.1030 % ||T1||/||T2|| : 9.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.583174 | | 3 1 | 2 3 | 64 | | 0.776145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023059 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026818 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022838 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022371 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045299 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029651 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.1125 % / 1.5919 % ||T1||/||T2|| : 7.5942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.976139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030949 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040833 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.042968 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028541 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028587 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.039713 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 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= 0.350102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189976 5.169511 2 0.350318 9.532633 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= 0.350318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189976 5.169507 2 0.350318 9.532631 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.865197404323666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3680 % Double Excitation Contribution (+/-): 0.0677 % / 0.5642 % ||T1||/||T2|| : 12.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.796835 | | 3 1 | 2 3 | 64 | | 0.581940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027969 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023222 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017878 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8044 % Double Excitation Contribution (+/-): 0.1024 % / 1.0932 % ||T1||/||T2|| : 9.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.583295 | | 3 1 | 2 3 | 64 | | 0.776135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022841 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026679 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022736 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022358 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045061 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029595 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190108 5.173091 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190108 5.173089 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 -124.025407609662452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3715 % Double Excitation Contribution (+/-): 0.0674 % / 0.5611 % ||T1||/||T2|| : 12.5739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.796820 | | 3 1 | 2 3 | 64 | | 0.582013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027830 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023171 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017841 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.678652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4542630536 12.3611264847 2 0.5605891275 15.2544061328 3 0.6478547449 17.6290243754 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.761252087182882 @@ 4 2 -123.654926013294386 @@ 4 3 -123.567660395924960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9002 % Double Excitation Contribution : 32.0998 % ||T1||/||T2|| : 1.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.816302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.301120 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.271485 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.271485 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.210187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.164803 Printed all double excitations greater than 0.113313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9731 % Double Excitation Contribution : 70.0269 % ||T1||/||T2|| : 0.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.109793 | | 3 2 | 1 1 | 49 | | 0.109793 | | 4 1 | 1 3 | 33 | | 0.513310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.489404 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.408123 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.408123 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.214153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.109495 Printed all double excitations greater than 0.167364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2501 % Double Excitation Contribution : 93.7499 % ||T1||/||T2|| : 0.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.172459 | | 3 2 | 1 1 | 49 | | 0.172459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.635885 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.635885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.050001 Printed all double excitations greater than 0.193649 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= 0.647855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454390 12.364588 2 0.560871 15.262078 3 0.648193 17.638216 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= 0.648193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454389 12.364552 2 0.560868 15.261996 3 0.648189 17.638118 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.567326221756673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0318 % Double Excitation Contribution : 31.9682 % ||T1||/||T2|| : 1.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.817122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.300259 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.270894 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.270894 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.209889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.164963 Printed all double excitations greater than 0.113081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8790 % Double Excitation Contribution : 70.1210 % ||T1||/||T2|| : 0.6528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.109977 | | 3 2 | 1 1 | 49 | | 0.109977 | | 4 1 | 1 3 | 33 | | 0.512265 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.489508 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.408567 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.408567 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.214582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.109323 Printed all double excitations greater than 0.167477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3221 % Double Excitation Contribution : 93.6779 % ||T1||/||T2|| : 0.2598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.173396 | | 3 2 | 1 1 | 49 | | 0.173396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.635603 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.635603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.050288 Printed all double excitations greater than 0.193575 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= 0.560868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454733 12.373906 2 0.561632 15.282777 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= 0.561632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454730 12.373829 2 0.561625 15.282603 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.653889810595174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3873 % Double Excitation Contribution : 31.6127 % ||T1||/||T2|| : 1.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.819328 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.297937 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.269282 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.269282 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.209090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.165393 Printed all double excitations greater than 0.112450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6365 % Double Excitation Contribution : 70.3635 % ||T1||/||T2|| : 0.6490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.110600 | | 3 2 | 1 1 | 49 | | 0.110600 | | 4 1 | 1 3 | 33 | | 0.509447 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.489637 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.409693 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.409693 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.216053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.108879 Printed all double excitations greater than 0.167766 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455120 12.384455 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455119 12.384418 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.760396121604302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7912 % Double Excitation Contribution : 31.2088 % ||T1||/||T2|| : 1.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.821825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.295313 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.267419 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.267419 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.208168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.165881 Printed all double excitations greater than 0.111730 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.671435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4672726609 12.7151359074 2 0.5104304930 13.8895202566 3 0.6517645332 17.7354151270 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.748242479882421 @@ 4 2 -123.705084647845410 @@ 4 3 -123.563750607625423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7738 % Double Excitation Contribution (+/-): 0.0903 % / 1.1359 % ||T1||/||T2|| : 8.9750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986926 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023658 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023658 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044924 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036657 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032303 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029556 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7342 % Double Excitation Contribution (+/-): 0.4752 % / 90.7906 % ||T1||/||T2|| : 0.3094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.169877 | | 2 3 | 2 1 | 81 | | 0.114671 | | 3 2 | 1 1 | 49 | | -0.169877 | | 3 2 | 2 1 | 50 | | -0.114671 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.540511 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.475632 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.475632 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.328915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.059107 Printed all double excitations greater than 0.191066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6420 % Double Excitation Contribution (+/-): 0.4470 % / 51.9110 % ||T1||/||T2|| : 0.9539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.436844 | | 2 3 | 2 1 | 81 | | 0.172407 | | 3 2 | 1 1 | 49 | | 0.436844 | | 3 2 | 2 1 | 50 | | 0.172407 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.469962 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.469962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.138046 Printed all double excitations greater than 0.144718 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= 0.651765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467282 12.715388 2 0.510664 13.895871 3 0.651953 17.740544 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= 0.651953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467282 12.715386 2 0.510662 13.895814 3 0.651952 17.740519 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.563563031746824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.0903 % / 1.1356 % ||T1||/||T2|| : 8.9761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986926 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023633 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023633 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044922 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036656 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032303 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029556 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7454 % Double Excitation Contribution (+/-): 0.4744 % / 90.7802 % ||T1||/||T2|| : 0.3096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.169979 | | 2 3 | 2 1 | 81 | | 0.114759 | | 3 2 | 1 1 | 49 | | -0.169979 | | 3 2 | 2 1 | 50 | | -0.114759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.540313 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.475674 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.475674 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.328999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.059145 Printed all double excitations greater than 0.191055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9746 % Double Excitation Contribution (+/-): 0.4467 % / 51.5787 % ||T1||/||T2|| : 0.9603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.438184 | | 2 3 | 2 1 | 81 | | 0.173600 | | 3 2 | 1 1 | 49 | | 0.438184 | | 3 2 | 2 1 | 50 | | 0.173600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468397 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.468397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.138527 Printed all double excitations greater than 0.144257 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= 0.510662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467433 12.719495 2 0.512282 13.939901 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= 0.512282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467432 12.719477 2 0.512266 13.939459 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.703249427158099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7827 % Double Excitation Contribution (+/-): 0.0894 % / 1.1279 % ||T1||/||T2|| : 9.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023538 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023538 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044687 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036567 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032235 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029463 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8625 % Double Excitation Contribution (+/-): 0.4693 % / 90.6682 % ||T1||/||T2|| : 0.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.171038 | | 2 3 | 2 1 | 81 | | 0.115674 | | 3 2 | 1 1 | 49 | | -0.171038 | | 3 2 | 2 1 | 50 | | -0.115674 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.538865 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.475766 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.475766 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.329679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.059540 Printed all double excitations greater than 0.190932 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467472 12.720569 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.748042809110856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7847 % Double Excitation Contribution (+/-): 0.0893 % / 1.1261 % ||T1||/||T2|| : 9.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986976 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023501 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023501 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044639 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036550 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032220 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029444 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022049 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.8575890490 Total MP2 energy: -124.1957688158 Total CC2 energy: -124.1980565480 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2890081 | 7.86431 | 63429.945 | 97.28 | | ^1A1 | 2 | 0.3436151 | 9.35024 | 75414.802 | 97.61 | | ^1A1 | 3 | 0.4913827 | 13.37120 | 107846.045 | 97.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2625234 | 7.14363 | 57617.232 | 99.47 | | ^3A1 | 2 | 0.3094058 | 8.41936 | 67906.722 | 99.57 | | ^3A1 | 3 | 0.4548193 | 12.37626 | 99821.294 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2697209 | 7.33948 | 59196.903 | 96.75 | | ^1B1 | 2 | 0.3955464 | 10.76336 | 86812.398 | 97.42 | | ^1B1 | 3 | 0.5550262 | 15.10303 | 121814.161 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1875608 | 5.10379 | 41164.832 | 99.68 | | ^3B1 | 2 | 0.3515304 | 9.56563 | 77152.008 | 99.41 | | ^3B1 | 3 | 0.5509908 | 14.99322 | 120928.507 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2697209 | 7.33948 | 59196.903 | 96.75 | | ^1B2 | 2 | 0.3955464 | 10.76336 | 86812.398 | 97.42 | | ^1B2 | 3 | 0.5550262 | 15.10303 | 121814.161 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1875608 | 5.10379 | 41164.832 | 99.68 | | ^3B2 | 2 | 0.3515304 | 9.56563 | 77152.008 | 99.41 | | ^3B2 | 3 | 0.5509908 | 14.99322 | 120928.507 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4826668 | 13.13403 | 105933.107 | 95.99 | | ^1A2 | 2 | 0.6932012 | 18.86296 | 152140.066 | 95.81 | | ^1A2 | 3 | 0.6942916 | 18.89264 | 152379.396 | 95.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4700875 | 12.79173 | 103172.289 | 99.52 | | ^3A2 | 2 | 0.6777555 | 18.44267 | 148750.143 | 98.67 | | ^3A2 | 3 | 0.6921313 | 18.83385 | 151905.252 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9090484524 2 ^1A1 -123.8544414248 3 ^1A1 -123.7066738064 1 ^3A1 -123.9355331213 2 ^3A1 -123.8886507519 3 ^3A1 -123.7432372607 1 ^1B1 -123.9283356087 2 ^1B1 -123.8025101557 3 ^1B1 -123.6430303880 1 ^3B1 -124.0104957723 2 ^3B1 -123.8465261321 3 ^3B1 -123.6470657234 1 ^1B2 -123.9283356087 2 ^1B2 -123.8025101557 3 ^1B2 -123.6430303880 1 ^3B2 -124.0104957723 2 ^3B2 -123.8465261321 3 ^3B2 -123.6470657234 1 ^1A2 -123.7153897952 2 ^1A2 -123.5048553941 3 ^1A2 -123.5037649294 1 ^3A2 -123.7279690074 2 ^3A2 -123.5203010212 3 ^3A2 -123.5059252858 Total SCF energy: -123.8575890490 Total RSTAR energy: -124.1980565480 Total CCSD energy: -124.2051898193 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2887612 | 7.85759 | 63375.768 | 95.63 | | ^1A1 | 2 | 0.3412458 | 9.28577 | 74894.792 | 95.45 | | ^1A1 | 3 | 0.4894818 | 13.31948 | 107428.833 | 94.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2643626 | 7.19367 | 58020.879 | 99.17 | | ^3A1 | 2 | 0.3110972 | 8.46539 | 68277.941 | 99.23 | | ^3A1 | 3 | 0.4554028 | 12.39214 | 99949.369 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2679981 | 7.29260 | 58818.776 | 94.60 | | ^1B1 | 2 | 0.3951975 | 10.75387 | 86735.815 | 95.43 | | ^1B1 | 3 | 0.5473118 | 14.89311 | 120121.060 | 89.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1899682 | 5.16930 | 41693.199 | 99.45 | | ^3B1 | 2 | 0.3514365 | 9.56307 | 77131.389 | 98.95 | | ^3B1 | 3 | 0.5490977 | 14.94171 | 120513.022 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2679981 | 7.29260 | 58818.776 | 94.60 | | ^1B2 | 2 | 0.3951975 | 10.75387 | 86735.815 | 95.43 | | ^1B2 | 3 | 0.5473118 | 14.89311 | 120121.060 | 89.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1899682 | 5.16930 | 41693.199 | 99.45 | | ^3B2 | 2 | 0.3514365 | 9.56307 | 77131.389 | 98.95 | | ^3B2 | 3 | 0.5490977 | 14.94171 | 120513.022 | 98.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4642595 | 12.63314 | 101893.172 | 79.50 | | ^1A2 | 2 | 0.5914174 | 16.09329 | 129801.125 | 22.71 | | ^1A2 | 3 | 0.6786519 | 18.46706 | 148946.883 | 32.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4685979 | 12.75120 | 102845.346 | 98.95 | | ^3A2 | 2 | 0.5505866 | 14.98222 | 120839.789 | 13.99 | | ^3A2 | 3 | 0.6714350 | 18.27068 | 147362.952 | 91.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9164285722 2 ^1A1 -123.8639440373 3 ^1A1 -123.7157080339 1 ^3A1 -123.9408272406 2 ^3A1 -123.8940926252 3 ^3A1 -123.7497869823 1 ^1B1 -123.9371917563 2 ^1B1 -123.8099923626 3 ^1B1 -123.6578779960 1 ^3B1 -124.0152216259 2 ^3B1 -123.8537533471 3 ^3B1 -123.6560920841 1 ^1B2 -123.9371917563 2 ^1B2 -123.8099923626 3 ^1B2 -123.6578779960 1 ^3B2 -124.0152216259 2 ^3B2 -123.8537533471 3 ^3B2 -123.6560920841 1 ^1A2 -123.7409303624 2 ^1A2 -123.6137723704 3 ^1A2 -123.5265378799 1 ^3A2 -123.7365919374 2 ^3A2 -123.6546032219 3 ^3A2 -123.5337548013 Total SCF energy: -123.8575890490 Total RSTAR energy: -124.2051898193 Total CC3 energy: -124.2155151408 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2862422 | 7.78905 | 62822.904 | 94.94 | | ^1A1 | 2 | 0.3398521 | 9.24785 | 74588.917 | 95.00 | | ^1A1 | 3 | 0.4862893 | 13.23261 | 106728.169 | 92.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2624608 | 7.14192 | 57603.479 | 99.03 | | ^3A1 | 2 | 0.3106833 | 8.45412 | 68187.108 | 99.14 | | ^3A1 | 3 | 0.4535752 | 12.34241 | 99548.249 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2664243 | 7.24977 | 58473.376 | 93.95 | | ^1B1 | 2 | 0.3937466 | 10.71439 | 86417.386 | 94.74 | | ^1B1 | 3 | 0.5425062 | 14.76234 | 119066.344 | 84.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1901075 | 5.17309 | 41723.780 | 99.37 | | ^3B1 | 2 | 0.3503177 | 9.53263 | 76885.855 | 98.80 | | ^3B1 | 3 | 0.5472191 | 14.89059 | 120100.716 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2664243 | 7.24977 | 58473.376 | 93.95 | | ^1B2 | 2 | 0.3937466 | 10.71439 | 86417.386 | 94.74 | | ^1B2 | 3 | 0.5425062 | 14.76234 | 119066.344 | 84.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1901075 | 5.17309 | 41723.780 | 99.37 | | ^3B2 | 2 | 0.3503177 | 9.53263 | 76885.855 | 98.80 | | ^3B2 | 3 | 0.5472191 | 14.89059 | 120100.716 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4551190 | 12.38442 | 99887.078 | 68.79 | | ^1A2 | 2 | 0.5616253 | 15.28260 | 123262.511 | 29.64 | | ^1A2 | 3 | 0.6481889 | 17.63812 | 142261.023 | 6.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4674723 | 12.72057 | 102598.317 | 98.78 | | ^3A2 | 2 | 0.5122657 | 13.93946 | 112429.328 | 8.86 | | ^3A2 | 3 | 0.6519521 | 17.74052 | 143086.947 | 47.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9292729262 2 ^1A1 -123.8756630276 3 ^1A1 -123.7292258153 1 ^3A1 -123.9530543777 2 ^3A1 -123.9048318120 3 ^3A1 -123.7619399420 1 ^1B1 -123.9490908351 2 ^1B1 -123.8217685557 3 ^1B1 -123.6730089566 1 ^3B1 -124.0254076097 2 ^3B1 -123.8651974043 3 ^3B1 -123.6682960091 1 ^1B2 -123.9490908351 2 ^1B2 -123.8217685557 3 ^1B2 -123.6730089566 1 ^3B2 -124.0254076097 2 ^3B2 -123.8651974043 3 ^3B2 -123.6682960091 1 ^1A2 -123.7603961216 2 ^1A2 -123.6538898106 3 ^1A2 -123.5673262218 1 ^3A2 -123.7480428091 2 ^3A2 -123.7032494272 3 ^3A2 -123.5635630317 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 40407.184 10217.602 Date and time (Linux) : Wed Jan 22 14:33:16 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 13 minutes 35 seconds Total wall time used in DALTON: 2 hours 50 minutes 20 seconds Date and time (Linux) : Wed Jan 22 14:33:16 2020 Host name : nazare053.cluster