************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:57:02 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.24740073 Isotope 1 5 : 0.00000000 0.00000000 -2.15259927 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1525992655 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.563386 0.000000 1.000000 0.000000 IC 22.563386 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22398.19 MHz ( 0.747123 cm-1) @ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673131 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.29 seconds Total CPU time used in HERMIT: 4.60 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383153 -7.696031 -1.631008 -0.787356 -0.441222 -0.246330 Huckel EWMO eigenvalues for symmetry : 2 -0.741550 -0.298350 Huckel EWMO eigenvalues for symmetry : 3 -0.741550 -0.298350 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:57:04 2020 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -123.947664125 1.69D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.986851 @ MULPOP B 0.73; F -0.73; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.026972335 8.61D-01 -7.93D-02 5 1 1 0 Virial theorem: -V/T = 2.014924 @ MULPOP B 0.47; F -0.47; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.052381820 1.18D-01 -2.54D-02 5 1 1 0 Virial theorem: -V/T = 2.002601 @ MULPOP B 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.054449654 5.08D-02 -2.07D-03 5 1 1 0 Virial theorem: -V/T = 2.003049 @ MULPOP B 0.52; F -0.52; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.055067201 2.29D-02 -6.18D-04 5 1 1 0 Virial theorem: -V/T = 2.003260 @ MULPOP B 0.52; F -0.52; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.055222069 5.34D-03 -1.55D-04 5 1 1 0 Virial theorem: -V/T = 2.003217 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -124.055229522 9.39D-04 -7.45D-06 5 1 1 0 Virial theorem: -V/T = 2.003214 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -124.055229652 2.82D-04 -1.30D-07 5 1 1 0 Virial theorem: -V/T = 2.003221 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -124.055229656 2.03D-05 -4.12D-09 5 1 1 0 Virial theorem: -V/T = 2.003218 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -124.055229656 4.10D-06 -4.79D-11 5 1 1 0 Virial theorem: -V/T = 2.003218 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 11 -124.055229656 9.67D-07 -2.50D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.055229656101 9.67D-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 -26.24112243 -7.82136284 -1.48547918 -0.65789450 -0.46810412 0.10271415 0.11747825 0.25465910 0.35614568 0.41308840 0.48325317 0.64680284 0.70166505 1.03101070 1.05231234 1.11758763 1.16677274 1.20125261 1.53497649 1.69314850 1.76393595 2.13291892 2.30338847 2.36410765 2.43599606 2 B1 -0.58045016 0.01909177 0.19325945 0.41056646 0.63578005 0.74479425 1.06294462 1.18100131 1.31581596 1.48573305 2.15482264 2.29560502 2.43185504 3.34770586 3.59299006 3.86976098 3.98404080 4.05101406 4.61087631 4.86755414 5.22441678 3 B2 -0.58045016 0.01909177 0.19325945 0.41056646 0.63578005 0.74479425 1.06294462 1.18100131 1.31581596 1.48573305 2.15482264 2.29560502 2.43185504 3.34770586 3.59299006 3.86976098 3.98404080 4.05101406 4.61087631 4.86755414 5.22441678 4 A2 0.35614568 1.05231234 1.16677274 1.76393595 2.36410765 3.33689893 3.35729068 3.90277045 4.76876008 4.98164593 5.45788268 12.03912785 12.03975250 15.05957253 15.35325955 31.46994788 E(LUMO) : 0.01909177 au (symmetry 2) - E(HOMO) : -0.46810412 au (symmetry 1) ------------------------------------------ gap : 0.48719589 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.452 0.900 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.055229656101 @ Nuclear repulsion: 13.235294117647 @ Electronic energy: -137.290523773748 @ Final gradient norm: 0.000000966540 Date and time (Linux) : Wed Jan 22 09:57:04 2020 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 0.9980 -0.0031 -0.0002 -0.0054 0.0751 -0.1353 2 B :s -0.0001 -0.0117 0.0676 -0.6570 -0.7967 0.7000 -0.7720 3 B :s -0.0000 -0.0103 -0.0055 -0.0705 0.0178 2.1655 -4.1374 4 B :s 0.0000 0.0220 -0.0030 0.1140 -0.0621 -2.5781 4.7209 5 B :s 0.0001 0.0032 -0.0030 0.1594 -0.0466 -3.6206 7.4829 6 B :pz 0.0001 0.0307 0.0585 -0.1364 0.4278 0.4016 0.3967 7 B :pz -0.0001 -0.0170 0.0010 -0.0149 -0.0121 0.4286 0.1685 8 B :pz 0.0001 -0.0199 -0.0219 0.0701 -0.0099 -2.0299 -0.8619 9 B :pz -0.0000 -0.0075 -0.0087 0.0461 -0.0709 1.1442 0.3736 10 B :dxx -0.0000 0.0012 -0.0004 0.0032 -0.0024 -0.0883 0.1803 11 B :dyy -0.0000 0.0012 -0.0004 0.0032 -0.0024 -0.0883 0.1803 12 B :dzz 0.0000 0.0012 0.0026 0.0001 0.0018 -0.1042 0.1642 13 B :dxx 0.0000 -0.0037 -0.0040 -0.0115 0.0035 0.7197 -1.4175 14 B :dyy 0.0000 -0.0037 -0.0040 -0.0115 0.0035 0.7197 -1.4175 15 B :dzz -0.0001 -0.0042 0.0003 -0.0379 0.0324 0.7769 -1.3390 16 B :dxx -0.0000 -0.0005 -0.0036 -0.0141 0.0073 0.7420 -1.3960 17 B :dyy -0.0000 -0.0005 -0.0036 -0.0141 0.0073 0.7420 -1.3960 18 B :dzz 0.0000 -0.0005 0.0020 -0.0099 0.0173 0.6669 -1.5769 19 B :fxxz 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0112 0.0034 20 B :fyyz 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0112 0.0034 22 B :fxxz -0.0000 0.0009 0.0005 -0.0035 -0.0023 0.2067 0.0886 23 B :fyyz -0.0000 0.0009 0.0005 -0.0035 -0.0023 0.2067 0.0886 24 B :fzzz -0.0000 0.0009 0.0026 -0.0065 -0.0001 0.2018 0.0687 25 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0289 0.0596 26 B :g500 -0.0000 0.0004 0.0002 0.0009 -0.0005 -0.0578 0.1192 27 B :g500 0.0000 0.0005 0.0003 0.0019 -0.0012 -0.0635 0.1124 28 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0289 0.0596 29 B :g500 0.0000 0.0005 0.0003 0.0019 -0.0012 -0.0635 0.1124 30 B :g500 0.0000 0.0003 0.0006 0.0011 -0.0007 -0.0348 0.0521 31 F :s 1.0017 0.0000 -0.0077 0.0005 -0.0003 -0.0078 -0.0084 32 F :s 0.0065 0.0003 0.9415 0.1437 0.0235 -0.1600 -0.1618 33 F :s -0.0001 0.0002 0.0073 0.0029 -0.0001 0.0691 0.0684 34 F :s -0.0023 -0.0005 -0.0099 0.0001 -0.0003 0.0250 -0.0526 35 F :s -0.0028 0.0003 0.0040 0.0457 0.0074 -0.4981 -0.2138 36 F :pz -0.0036 -0.0005 -0.0247 0.6963 -0.5064 0.2406 0.0927 37 F :pz 0.0019 0.0004 0.0057 -0.0072 0.0026 -0.0030 -0.0468 38 F :pz 0.0019 -0.0012 -0.0257 -0.0055 0.0101 0.0247 0.2092 39 F :pz 0.0009 -0.0001 0.0045 0.0191 -0.0432 0.0469 -0.1904 46 F :dxx 0.0002 -0.0000 0.0043 0.0017 -0.0013 0.0573 0.0411 47 F :dyy 0.0002 -0.0000 0.0043 0.0017 -0.0013 0.0573 0.0411 48 F :dzz 0.0002 0.0003 0.0082 -0.0114 0.0056 0.0501 0.0454 52 F :fxxz -0.0001 0.0002 0.0024 0.0004 -0.0013 -0.0010 -0.0201 53 F :fyyz -0.0001 0.0002 0.0024 0.0004 -0.0013 -0.0010 -0.0201 54 F :fzzz -0.0001 0.0001 0.0016 0.0025 -0.0024 -0.0014 -0.0211 Orbital 8 9 10 11 12 13 14 1 B :s 0.0142 0.0000 0.1557 -0.2974 -0.0142 -0.0237 0.1891 2 B :s 0.3250 0.0000 0.3581 -0.8353 -0.0521 -0.2607 1.0679 3 B :s 0.4086 0.0000 5.5693 -9.8640 -0.8144 -1.2542 6.2049 4 B :s 0.0672 -0.0000 -9.5141 14.8215 1.0438 4.0354 -13.4642 5 B :s -1.5885 -0.0000 -4.7078 9.8641 0.8364 -1.8610 -1.7191 6 B :pz 0.7520 -0.0000 -0.2485 -0.3605 1.1346 -0.5463 0.1537 7 B :pz -0.9435 -0.0000 0.3716 0.1931 2.9114 -0.9271 1.4746 8 B :pz 4.6110 0.0000 -2.0977 -1.2354 -12.7001 4.9755 -8.2025 9 B :pz -1.9032 -0.0000 -0.1007 -0.1157 1.0120 -1.0103 -0.1594 10 B :dxx -0.0087 -0.1291 -0.1820 0.4448 0.0665 0.1089 -0.2633 11 B :dyy -0.0087 0.1291 -0.1820 0.4448 0.0665 0.1089 -0.2633 12 B :dzz -0.0210 -0.0000 -0.3219 0.3586 -0.0828 -0.1130 -0.2301 13 B :dxx 0.1030 0.7355 1.5849 -3.4803 -0.5084 -0.7932 2.1106 14 B :dyy 0.1030 -0.7355 1.5849 -3.4803 -0.5084 -0.7932 2.1106 15 B :dzz 0.1466 0.0000 2.3947 -2.9727 0.4398 0.5118 1.9272 16 B :dxx 0.2840 -0.6599 1.7610 -2.6384 -0.1000 0.3631 0.8595 17 B :dyy 0.2840 0.6599 1.7610 -2.6384 -0.1000 0.3631 0.8595 18 B :dzz 0.1934 0.0000 0.2309 -3.6675 -0.9595 0.0134 -0.8211 19 B :fxxz -0.0211 -0.0004 -0.0009 -0.0028 0.0579 -0.0140 0.0207 20 B :fyyz -0.0211 0.0004 -0.0009 -0.0028 0.0579 -0.0140 0.0207 21 B :fzzz -0.0240 -0.0000 0.0129 0.0087 0.0580 -0.0289 0.0355 22 B :fxxz -0.4367 -0.0007 0.1897 0.0933 1.2966 -0.4590 0.6194 23 B :fyyz -0.4367 0.0007 0.1897 0.0933 1.2966 -0.4590 0.6194 24 B :fzzz -0.4464 -0.0000 0.0735 0.0167 1.3268 -0.2994 0.4892 25 B :g500 -0.0025 -0.0618 -0.0528 0.1496 0.0295 0.0465 -0.0867 26 B :g500 -0.0050 -0.0000 -0.1057 0.2992 0.0590 0.0931 -0.1734 27 B :g500 -0.0090 -0.0614 -0.1715 0.2570 -0.0178 -0.0128 -0.1663 28 B :g500 -0.0025 0.0618 -0.0528 0.1496 0.0295 0.0465 -0.0867 29 B :g500 -0.0090 0.0614 -0.1715 0.2570 -0.0178 -0.0128 -0.1663 30 B :g500 -0.0078 -0.0000 -0.1247 0.1053 -0.0416 -0.0501 -0.0777 31 F :s 0.0130 0.0000 0.0052 0.0081 0.0123 0.0543 0.1309 32 F :s -0.0264 0.0000 0.1932 0.1685 0.0949 0.0543 0.1687 33 F :s -0.1282 0.0000 -0.0651 -0.1018 -0.1443 -0.5480 -1.6454 34 F :s -0.0024 -0.0000 -0.4547 -0.4297 -0.2258 0.2750 -1.9259 35 F :s 0.4532 -0.0000 2.5970 2.5415 2.0976 1.0025 13.4263 36 F :pz 0.3698 -0.0000 -0.0249 -0.0281 -0.0412 -0.4041 0.0978 37 F :pz 0.0688 0.0000 -0.0803 -0.1271 0.0213 0.5290 -0.3826 38 F :pz -0.3213 -0.0000 0.5023 0.5962 -0.1037 -2.5212 1.7184 39 F :pz 0.3895 0.0000 -1.2001 -1.0248 -0.2129 2.3531 -3.4481 40 F :dxx -0.0051 -0.0004 -0.0000 -0.0020 -0.0054 -0.0210 -0.0481 41 F :dyy -0.0051 0.0004 -0.0000 -0.0020 -0.0054 -0.0210 -0.0481 42 F :dzz -0.0041 -0.0000 -0.0037 -0.0030 -0.0019 -0.0175 -0.0542 43 F :dxx -0.0102 -0.0009 -0.0071 -0.0102 -0.0109 -0.0352 -0.1207 44 F :dyy -0.0102 0.0009 -0.0071 -0.0102 -0.0109 -0.0352 -0.1207 45 F :dzz -0.0063 -0.0000 -0.0010 -0.0030 -0.0098 -0.0436 -0.1172 46 F :dxx -0.0946 -0.0017 -0.1539 -0.1689 -0.1309 -0.2865 -1.5172 47 F :dyy -0.0946 0.0017 -0.1539 -0.1689 -0.1309 -0.2865 -1.5172 48 F :dzz -0.0723 0.0000 -0.0832 -0.1117 -0.1832 -0.4300 -1.4294 49 F :fxxz 0.0016 0.0000 -0.0046 -0.0033 0.0016 0.0135 -0.0065 50 F :fyyz 0.0016 -0.0000 -0.0046 -0.0033 0.0016 0.0135 -0.0065 51 F :fzzz 0.0014 0.0000 -0.0031 -0.0023 0.0019 0.0121 -0.0045 52 F :fxxz 0.0317 0.0006 -0.0461 -0.0553 0.0225 0.2551 -0.1559 53 F :fyyz 0.0317 -0.0006 -0.0461 -0.0553 0.0225 0.2551 -0.1559 54 F :fzzz 0.0328 0.0000 -0.0534 -0.0620 0.0169 0.2644 -0.1687 55 F :g500 -0.0015 -0.0001 0.0006 -0.0004 -0.0021 -0.0079 -0.0160 56 F :g500 -0.0031 0.0000 0.0012 -0.0009 -0.0041 -0.0159 -0.0321 57 F :g500 -0.0029 -0.0003 -0.0033 -0.0022 -0.0036 -0.0118 -0.0372 58 F :g500 -0.0015 0.0001 0.0006 -0.0004 -0.0021 -0.0079 -0.0160 59 F :g500 -0.0029 0.0003 -0.0033 -0.0022 -0.0036 -0.0118 -0.0372 60 F :g500 -0.0017 -0.0000 -0.0026 -0.0020 0.0001 -0.0038 -0.0202 Orbital 15 10 B :dxx -0.3510 11 B :dyy 0.3510 13 B :dxx 2.4622 14 B :dyy -2.4622 16 B :dxx -0.5852 17 B :dyy 0.5852 22 B :fxxz 0.0304 23 B :fyyz -0.0304 25 B :g500 -0.1859 27 B :g500 -0.1872 28 B :g500 0.1859 29 B :g500 0.1872 46 F :dxx 0.0151 47 F :dyy -0.0151 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.0979 -0.7545 0.5538 -0.1327 1.3733 -0.0778 -0.0493 2 B :px -0.0034 -0.1119 -0.9023 -0.1289 2.4842 -0.0241 0.0141 3 B :px 0.0325 0.6058 4.4202 0.6255 -10.9717 0.0677 -0.0010 4 B :px -0.0039 -0.5077 -1.9453 -0.1886 1.1076 -0.4148 -0.0772 5 B :dxz -0.0036 0.0092 0.0063 -0.2794 -0.0245 0.0240 -0.6732 6 B :dxz -0.0072 -0.0565 -0.0234 1.5985 0.1685 -0.2326 4.7410 7 B :dxz -0.0228 0.0453 0.0015 -1.4763 -0.2032 -0.6268 -1.2963 8 B :fxxx -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013 9 B :fxyy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013 10 B :fxzz -0.0018 -0.0033 -0.0230 -0.0043 0.0518 0.0042 -0.0080 11 B :fxxx -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262 12 B :fxyy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262 13 B :fxzz -0.0100 -0.0581 -0.4349 -0.0615 1.1519 -0.0668 0.0868 14 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548 15 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548 16 B :g500 -0.0016 0.0051 0.0025 -0.1329 -0.0131 0.0179 -0.3584 17 F :px -0.9412 0.1916 -0.0135 0.2289 0.0252 -0.4343 -0.2300 18 F :px 0.0061 0.0260 0.0334 -0.0225 0.0427 0.8628 0.1193 19 F :px 0.0112 -0.1274 -0.1592 0.1396 -0.1883 -3.9824 -0.4978 20 F :px -0.0483 0.1013 0.0671 0.2150 0.2453 2.3154 0.5292 22 F :dxz 0.0024 0.0010 -0.0015 0.0021 0.0008 0.0034 -0.0116 23 F :dxz 0.0126 0.0042 -0.0070 -0.0005 -0.0014 0.0061 -0.0752 24 F :fxxx -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003 25 F :fxyy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003 26 F :fxzz -0.0007 0.0007 0.0006 -0.0004 0.0014 0.0173 0.0035 27 F :fxxx -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491 28 F :fxyy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491 29 F :fxzz -0.0034 0.0136 0.0189 -0.0207 0.0165 0.4131 0.0347 Orbital 8 9 10 11 1 B :px -0.0000 -0.0886 1.1308 0.1135 2 B :px -0.0000 -0.0819 -2.1248 -0.0279 3 B :px 0.0000 0.2971 10.0558 0.0620 4 B :px -0.0000 0.1342 -1.2607 -0.1514 5 B :dxz 0.0000 0.2025 0.0103 0.0512 6 B :dxz 0.0000 -1.4081 -0.0198 -0.6601 7 B :dxz -0.0000 0.6692 0.0850 -0.4146 8 B :fxxx -0.0257 0.0179 -0.0729 -0.0144 9 B :fxyy 0.0770 0.0179 -0.0729 -0.0144 10 B :fxzz -0.0000 -0.0733 -0.0836 0.0578 11 B :fxxx 0.2173 -0.1860 -1.4912 0.0334 12 B :fxyy -0.6518 -0.1860 -1.4912 0.0334 13 B :fxzz -0.0000 0.6912 -1.4040 -0.5891 14 B :g500 0.0006 0.1051 0.0008 0.0117 15 B :g500 -0.0018 0.1051 0.0008 0.0117 16 B :g500 -0.0000 0.1064 0.0005 0.0676 17 F :px 0.0000 -0.0941 0.0341 0.1120 18 F :px -0.0000 -0.0175 -0.0013 0.4012 19 F :px 0.0000 0.0837 0.0089 -1.8005 20 F :px -0.0000 -0.5680 -0.1447 1.0234 22 F :dxz 0.0000 -0.0086 0.0072 -0.1311 23 F :dxz -0.0000 -0.1049 0.0510 -1.2555 27 F :fxxx 0.0009 -0.0014 -0.0007 0.1912 28 F :fxyy -0.0027 -0.0014 -0.0007 0.1912 29 F :fxzz -0.0000 -0.0269 0.0028 0.1860 30 F :g500 -0.0000 -0.0012 -0.0009 0.0260 31 F :g500 0.0001 -0.0012 -0.0009 0.0260 32 F :g500 -0.0000 0.0000 -0.0010 0.0250 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.0979 -0.7545 0.5538 -0.1327 1.3733 -0.0778 -0.0493 2 B :py -0.0034 -0.1119 -0.9023 -0.1289 2.4842 -0.0241 0.0141 3 B :py 0.0325 0.6058 4.4202 0.6255 -10.9717 0.0677 -0.0010 4 B :py -0.0039 -0.5077 -1.9453 -0.1886 1.1076 -0.4148 -0.0772 5 B :dyz -0.0036 0.0092 0.0063 -0.2794 -0.0245 0.0240 -0.6732 6 B :dyz -0.0072 -0.0565 -0.0234 1.5985 0.1685 -0.2326 4.7410 7 B :dyz -0.0228 0.0453 0.0015 -1.4763 -0.2032 -0.6268 -1.2963 8 B :fxxy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013 9 B :fyyy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013 10 B :fyzz -0.0018 -0.0033 -0.0230 -0.0043 0.0518 0.0042 -0.0080 11 B :fxxy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262 12 B :fyyy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262 13 B :fyzz -0.0100 -0.0581 -0.4349 -0.0615 1.1519 -0.0668 0.0868 14 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548 15 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548 16 B :g500 -0.0016 0.0051 0.0025 -0.1329 -0.0131 0.0179 -0.3584 17 F :py -0.9412 0.1916 -0.0135 0.2289 0.0252 -0.4343 -0.2300 18 F :py 0.0061 0.0260 0.0334 -0.0225 0.0427 0.8628 0.1193 19 F :py 0.0112 -0.1274 -0.1592 0.1396 -0.1883 -3.9824 -0.4978 20 F :py -0.0483 0.1013 0.0671 0.2150 0.2453 2.3154 0.5292 22 F :dyz 0.0024 0.0010 -0.0015 0.0021 0.0008 0.0034 -0.0116 23 F :dyz 0.0126 0.0042 -0.0070 -0.0005 -0.0014 0.0061 -0.0752 24 F :fxxy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003 25 F :fyyy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003 26 F :fyzz -0.0007 0.0007 0.0006 -0.0004 0.0014 0.0173 0.0035 27 F :fxxy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491 28 F :fyyy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491 29 F :fyzz -0.0034 0.0136 0.0189 -0.0207 0.0165 0.4131 0.0347 Orbital 8 9 10 11 1 B :py -0.0000 -0.0886 1.1308 0.1135 2 B :py 0.0000 -0.0819 -2.1248 -0.0279 3 B :py -0.0000 0.2971 10.0558 0.0620 4 B :py 0.0000 0.1342 -1.2607 -0.1514 5 B :dyz 0.0000 0.2025 0.0103 0.0512 6 B :dyz -0.0000 -1.4081 -0.0198 -0.6601 7 B :dyz -0.0000 0.6692 0.0850 -0.4146 8 B :fxxy 0.0770 0.0179 -0.0729 -0.0144 9 B :fyyy -0.0257 0.0179 -0.0729 -0.0144 10 B :fyzz 0.0000 -0.0733 -0.0836 0.0578 11 B :fxxy -0.6518 -0.1860 -1.4912 0.0334 12 B :fyyy 0.2173 -0.1860 -1.4912 0.0334 13 B :fyzz 0.0000 0.6912 -1.4040 -0.5891 14 B :g500 -0.0018 0.1051 0.0008 0.0117 15 B :g500 0.0006 0.1051 0.0008 0.0117 16 B :g500 -0.0000 0.1064 0.0005 0.0676 17 F :py 0.0000 -0.0941 0.0341 0.1120 18 F :py -0.0000 -0.0175 -0.0013 0.4012 19 F :py 0.0000 0.0837 0.0089 -1.8005 20 F :py 0.0000 -0.5680 -0.1447 1.0234 22 F :dyz 0.0000 -0.0086 0.0072 -0.1311 23 F :dyz -0.0000 -0.1049 0.0510 -1.2555 27 F :fxxy -0.0027 -0.0014 -0.0007 0.1912 28 F :fyyy 0.0009 -0.0014 -0.0007 0.1912 29 F :fyzz -0.0000 -0.0269 0.0028 0.1860 30 F :g500 0.0001 -0.0012 -0.0009 0.0260 31 F :g500 -0.0000 -0.0012 -0.0009 0.0260 32 F :g500 -0.0000 0.0000 -0.0010 0.0250 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy -0.2582 0.7021 0.0473 -0.0328 1.6142 0.0000 0.0118 2 B :dxy 1.4711 -4.9244 -0.3370 0.1379 -7.0184 0.0000 -0.0600 3 B :dxy -1.3198 1.1704 0.0489 -0.1482 0.8568 0.0000 0.0266 4 B :fxyz -0.0008 0.0038 -0.1182 0.0320 0.0116 0.0000 0.0868 5 B :fxyz -0.0014 -0.0607 0.9963 -0.4272 -0.0187 0.0000 -0.0257 6 B :g500 -0.1236 0.3718 0.0252 -0.0205 0.7288 -0.2887 -0.0993 7 B :g500 -0.1236 0.3718 0.0252 -0.0205 0.7288 0.2887 -0.0993 8 B :g500 -0.1228 0.3744 0.0315 0.0272 0.7297 -0.0000 0.6328 10 F :dxy -0.0018 -0.0024 0.0142 0.0957 0.0029 0.0000 -0.0201 11 F :dxy -0.0033 -0.0302 0.2107 1.0534 0.0415 -0.0000 -0.1614 12 F :fxyz 0.0000 0.0003 -0.0014 -0.0000 0.0002 -0.0000 0.0240 13 F :fxyz 0.0012 0.0013 -0.0002 0.0005 0.0022 -0.0000 -0.2042 14 F :g500 -0.0002 0.0006 -0.0039 -0.0230 -0.0012 -0.0001 -0.0008 15 F :g500 -0.0002 0.0006 -0.0039 -0.0230 -0.0012 0.0001 -0.0008 16 F :g500 -0.0005 0.0009 -0.0044 -0.0224 -0.0002 -0.0000 0.0055 Orbital 8 9 10 1 B :dxy 0.0108 -0.0958 0.3339 2 B :dxy -0.1110 0.2781 5.5497 3 B :dxy 0.0222 -0.0298 -0.5120 4 B :fxyz -1.1963 -0.0733 -0.0157 5 B :fxyz 0.5782 0.1586 0.0165 6 B :g500 0.0060 -0.0522 -0.7029 7 B :g500 0.0060 -0.0522 -0.7029 8 B :g500 0.0533 0.1761 -0.6929 9 F :dxy -0.0018 -0.0274 0.0011 10 F :dxy -0.0207 -0.0204 -0.0010 11 F :dxy -0.0802 0.0225 -0.0164 12 F :fxyz 0.0035 -0.0889 -0.0038 13 F :fxyz -0.0422 1.0264 0.0424 14 F :g500 -0.0003 -0.0190 0.0011 15 F :g500 -0.0003 -0.0190 0.0011 16 F :g500 -0.0023 -0.0174 -0.0011 Total CPU time used in SIRIUS : 2.54 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 09:57:04 2020 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.4892578693390988 Iter. 1: Coupled cluster CC2 energy : -124.4885646627452047 Iter. 2: Coupled cluster CC2 energy : -124.4961791132219702 Iter. 3: Coupled cluster CC2 energy : -124.5003817750125705 Iter. 4: Coupled cluster CC2 energy : -124.5016310891677591 Iter. 5: Coupled cluster CC2 energy : -124.5019451791579570 Iter. 6: Coupled cluster CC2 energy : -124.5021344183269179 Iter. 7: Coupled cluster CC2 energy : -124.5021939141261669 Iter. 8: Coupled cluster CC2 energy : -124.5021857982192302 Iter. 9: Coupled cluster CC2 energy : -124.5021842440280153 Iter. 10: Coupled cluster CC2 energy : -124.5021829445993831 Iter. 11: Coupled cluster CC2 energy : -124.5021825264507385 Iter. 12: Coupled cluster CC2 energy : -124.5021816968401396 Iter. 13: Coupled cluster CC2 energy : -124.5021813392430801 Iter. 14: Coupled cluster CC2 energy : -124.5021809621306943 Iter. 15: Coupled cluster CC2 energy : -124.5021808399431507 Iter. 16: Coupled cluster CC2 energy : -124.5021807959881528 Iter. 17: Coupled cluster CC2 energy : -124.5021808021279952 CC2 energy converged to within 0.10D-07 is -124.502180802128 Final 2-norm of the CC vector function: 1.14231962D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0552296561 Total MP2 energy: -124.4892578693 Total CC2 energy: -124.5021808021 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2034330363 5.5356945125 2 0.2036405616 5.5413415637 3 0.3238198360 8.8115859710 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.298747765799163 @@ 1 2 -124.298540240482438 @@ 1 3 -124.178360966173670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9682 % Double Excitation Contribution : 13.0318 % ||T1||/||T2|| : 2.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.622214 | | 3 3 | 1 1 | 307 | | 0.622518 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.102939 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.174266 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.102990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.186514 Printed all double excitations greater than 0.072199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5023 % Double Excitation Contribution : 10.4977 % ||T1||/||T2|| : 2.9199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.642510 | | 3 3 | 1 1 | 307 | | -0.643308 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.069734 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.069819 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.105236 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.105369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.189211 Printed all double excitations greater than 0.064800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0161 % Double Excitation Contribution : 5.9839 % ||T1||/||T2|| : 3.9638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.848993 | | 1 1 | 2 5 | 222 | | 0.277717 | | 1 1 | 3 5 | 223 | | 0.275543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.063145 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.065262 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.065262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.193924 Printed all double excitations greater than 0.048924 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988307001 5.4104585718 2 0.2030136239 5.5242817207 3 0.2300744280 6.2606436566 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.303350102076706 @@ 1 2 -124.299167178196029 @@ 1 3 -124.272106374150155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9527 % Double Excitation Contribution (+/-): 2.0873 % / 1.9601 % ||T1||/||T2|| : 4.8690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.663847 | | 3 3 | 1 1 | 307 | | 0.664575 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.082643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195911 Printed all double excitations greater than 0.040236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6994 % Double Excitation Contribution (+/-): 1.3286 % / 2.9720 % ||T1||/||T2|| : 4.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.665261 | | 3 3 | 1 1 | 307 | | -0.664527 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.091729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0539 % Double Excitation Contribution (+/-): 0.2827 % / 0.6634 % ||T1||/||T2|| : 10.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.681338 | | 1 1 | 2 5 | 222 | | 0.489669 | | 1 1 | 3 5 | 223 | | 0.519590 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.019464 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.019465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1910470119 5.1986536434 2 0.3075601904 8.3691385079 3 0.3575756781 9.7301291596 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.311133790211727 @@ 2 2 -124.194620611755454 @@ 2 3 -124.144605124075184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1944 % Double Excitation Contribution : 6.8056 % ||T1||/||T2|| : 3.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.247128 | | 2 1 | 1 5 | 125 | | 0.888310 | | 2 1 | 2 5 | 126 | | -0.246219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.057324 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.074979 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.069952 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.079159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193074 Printed all double excitations greater than 0.052175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6330 % Double Excitation Contribution : 9.3670 % ||T1||/||T2|| : 3.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.704607 | | 1 2 | 2 1 | 157 | | -0.495025 | | 1 2 | 3 1 | 158 | | -0.365968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.061959 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.067168 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.099035 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.083929 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.069423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.190403 Printed all double excitations greater than 0.061211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4952 % Double Excitation Contribution : 7.5048 % ||T1||/||T2|| : 3.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.870616 | | 2 1 | 2 4 | 95 | | -0.219711 | | 2 1 | 1 5 | 125 | | 0.294087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.055578 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.083714 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.069382 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.058350 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.057415 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.076270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054790 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1088040326 2.9607083348 2 0.2857580132 7.7758710892 3 0.2972360054 8.0882031435 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.393376769524210 @@ 2 2 -124.216422788892274 @@ 2 3 -124.204944796746730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2921 % Double Excitation Contribution (+/-): 0.1727 % / 0.5352 % ||T1||/||T2|| : 11.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.916912 | | 2 1 | 2 5 | 126 | | -0.338300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.020129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0165 % Double Excitation Contribution (+/-): 0.7863 % / 2.1972 % ||T1||/||T2|| : 5.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.377466 | | 1 2 | 2 1 | 157 | | -0.246059 | | 1 2 | 3 1 | 158 | | -0.219021 | | 2 1 | 1 4 | 94 | | 0.783076 | | 2 1 | 2 4 | 95 | | -0.256738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.034912 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035563 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.035744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9004 % Double Excitation Contribution (+/-): 0.7828 % / 2.3168 % ||T1||/||T2|| : 5.5912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.637747 | | 1 2 | 2 1 | 157 | | 0.454849 | | 1 2 | 3 1 | 158 | | 0.345359 | | 2 1 | 1 4 | 94 | | 0.435038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.043267 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.037223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035212 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1910470119 5.1986536434 2 0.3075601904 8.3691385079 3 0.3575756781 9.7301291596 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.311133790211713 @@ 3 2 -124.194620611755511 @@ 3 3 -124.144605124075184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1944 % Double Excitation Contribution : 6.8056 % ||T1||/||T2|| : 3.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.247128 | | 3 1 | 1 5 | 125 | | 0.888310 | | 3 1 | 2 5 | 126 | | -0.246219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.057324 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.074979 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079159 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.069952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193074 Printed all double excitations greater than 0.052175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6330 % Double Excitation Contribution : 9.3670 % ||T1||/||T2|| : 3.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.704607 | | 1 3 | 2 1 | 173 | | -0.495025 | | 1 3 | 3 1 | 174 | | -0.365968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.083929 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.099035 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.061959 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.067168 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.069423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.190403 Printed all double excitations greater than 0.061211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4952 % Double Excitation Contribution : 7.5048 % ||T1||/||T2|| : 3.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.870616 | | 3 1 | 2 4 | 95 | | -0.219711 | | 3 1 | 1 5 | 125 | | 0.294087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.058350 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.069382 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.083714 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.055578 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.057415 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.076270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054790 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1088040326 2.9607083348 2 0.2857580132 7.7758710892 3 0.2972360054 8.0882031435 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.393376769524210 @@ 3 2 -124.216422788892274 @@ 3 3 -124.204944796746773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2921 % Double Excitation Contribution (+/-): 0.1727 % / 0.5352 % ||T1||/||T2|| : 11.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.916912 | | 3 1 | 2 5 | 126 | | -0.338300 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.020129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0165 % Double Excitation Contribution (+/-): 0.7863 % / 2.1972 % ||T1||/||T2|| : 5.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.377466 | | 1 3 | 2 1 | 173 | | -0.246059 | | 1 3 | 3 1 | 174 | | -0.219021 | | 3 1 | 1 4 | 94 | | 0.783076 | | 3 1 | 2 4 | 95 | | -0.256738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035744 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.035563 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.034912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9004 % Double Excitation Contribution (+/-): 0.7828 % / 2.3168 % ||T1||/||T2|| : 5.5912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.637747 | | 1 3 | 2 1 | 173 | | 0.454849 | | 1 3 | 3 1 | 174 | | 0.345359 | | 3 1 | 1 4 | 94 | | 0.435038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.037223 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.043267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035212 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2036406464 5.5413438704 2 0.2055183073 5.5924376231 3 0.4459863112 12.1359048662 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.298540155712899 @@ 4 2 -124.296662494790326 @@ 4 3 -124.056194490936917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5080 % Double Excitation Contribution : 12.4920 % ||T1||/||T2|| : 2.6467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.635728 | | 3 2 | 1 1 | 81 | | 0.635683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.100308 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.100314 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.107937 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.107931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.187091 Printed all double excitations greater than 0.070688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1952 % Double Excitation Contribution : 11.8048 % ||T1||/||T2|| : 2.7333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.638397 | | 3 2 | 1 1 | 81 | | -0.638390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.069333 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096588 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096588 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096588 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096588 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.069334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.187825 Printed all double excitations greater than 0.068716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2371 % Double Excitation Contribution : 11.7629 % ||T1||/||T2|| : 2.7389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.633349 | | 3 2 | 2 1 | 82 | | 0.633142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.102612 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.092461 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.092489 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.102644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.187869 Printed all double excitations greater than 0.068594 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030164908 5.5243597326 2 0.2052845732 5.5860773939 3 0.4465738257 12.1518919501 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.299164311309269 @@ 4 2 -124.296896228922932 @@ 4 3 -124.055606976396234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6996 % Double Excitation Contribution (+/-): 1.3286 % / 2.9719 % ||T1||/||T2|| : 4.7174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.664919 | | 3 2 | 1 1 | 81 | | 0.664865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.043860 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.043864 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.047864 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.047860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4401 % Double Excitation Contribution (+/-): 1.3515 % / 3.2084 % ||T1||/||T2|| : 4.5750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.664343 | | 3 2 | 1 1 | 81 | | -0.664303 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.046237 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.046240 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054224 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.054221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2787 % Double Excitation Contribution (+/-): 1.6155 % / 3.1058 % ||T1||/||T2|| : 4.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.659363 | | 3 2 | 2 1 | 82 | | 0.658913 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.052986 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.047706 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.047738 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.053021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043457 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5021808021279952 Iter. 1: Coupled cluster CCSD energy : -124.4825847784258031 Iter. 2: Coupled cluster CCSD energy : -124.4921290255992545 Iter. 3: Coupled cluster CCSD energy : -124.4998811392226941 Iter. 4: Coupled cluster CCSD energy : -124.4990448423590550 Iter. 5: Coupled cluster CCSD energy : -124.4991841220025037 Iter. 6: Coupled cluster CCSD energy : -124.4990100010195988 Iter. 7: Coupled cluster CCSD energy : -124.4989341724876795 Iter. 8: Coupled cluster CCSD energy : -124.4989280750689176 Iter. 9: Coupled cluster CCSD energy : -124.4989339918960383 Iter. 10: Coupled cluster CCSD energy : -124.4989304762626148 Iter. 11: Coupled cluster CCSD energy : -124.4989313400998867 Iter. 12: Coupled cluster CCSD energy : -124.4989312654901710 Iter. 13: Coupled cluster CCSD energy : -124.4989314124102862 Iter. 14: Coupled cluster CCSD energy : -124.4989310657279447 Iter. 15: Coupled cluster CCSD energy : -124.4989310270440939 Iter. 16: Coupled cluster CCSD energy : -124.4989310891354819 Iter. 17: Coupled cluster CCSD energy : -124.4989310834807839 CCSD energy converged to within 0.10D-07 is -124.498931083481 Final 2-norm of the CC vector function: 1.52344770D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0552296561 Total RSTAR energy: -124.5021808021 Total CCSD energy: -124.4989310835 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2460809980 6.6962045833 2 0.2607536366 7.0954673897 3 0.3402684299 9.2591749793 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.252850085483388 @@ 1 2 -124.238177446881025 @@ 1 3 -124.158662653626550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0869 % Double Excitation Contribution : 7.9131 % ||T1||/||T2|| : 3.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.653666 | | 3 3 | 1 1 | 307 | | -0.653666 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.067185 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.067185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.191924 Printed all double excitations greater than 0.056260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2539 % Double Excitation Contribution : 7.7461 % ||T1||/||T2|| : 3.4510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.294555 | | 1 1 | 3 5 | 223 | | -0.200464 | | 2 2 | 1 1 | 276 | | 0.588558 | | 3 3 | 1 1 | 307 | | 0.588558 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.075487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.192098 Printed all double excitations greater than 0.055664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0501 % Double Excitation Contribution : 7.9499 % ||T1||/||T2|| : 3.4028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.785778 | | 1 1 | 2 5 | 222 | | 0.196871 | | 1 1 | 3 5 | 223 | | 0.228744 | | 2 2 | 1 1 | 276 | | 0.281893 | | 3 3 | 1 1 | 307 | | 0.281893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.060260 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.061396 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.065078 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056696 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.056696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.191885 Printed all double excitations greater than 0.056391 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2301428802 6.2625063363 2 0.2361142373 6.4249952280 3 0.2423375389 6.5943398788 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.268788203282242 @@ 1 2 -124.262816846204046 @@ 1 3 -124.256593544605039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7001 % Double Excitation Contribution (+/-): 0.3799 % / 0.9200 % ||T1||/||T2|| : 8.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.631156 | | 1 1 | 2 5 | 222 | | 0.442866 | | 1 1 | 3 5 | 223 | | 0.496105 | | 2 2 | 1 1 | 276 | | 0.234051 | | 3 3 | 1 1 | 307 | | 0.234051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005680 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.006669 | | 1 1 1 1 | 1 1 5 4 | 221 166 | (-) 24476 | 0.009713 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.012392 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.010644 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.013147 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | -0.005162 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | -0.004719 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (-) 26044 | -0.004571 | | 1 1 1 1 | 15 1 5 4 | 235 166 | (-) 27661 | 0.005733 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.007761 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.005362 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.006394 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.009013 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.014703 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | -0.004714 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.004995 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.004761 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.007623 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | 0.006567 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (+) 25593 | -0.005481 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | -0.005324 | | 1 1 1 1 | 11 3 5 4 | 231 168 | (-) 26733 | 0.004769 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | 0.005544 | | 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | 0.004641 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | 0.005909 | | 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | -0.004746 | | 1 1 1 1 | 3 11 5 4 | 223 176 | (-) 24929 | 0.004990 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.009235 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.009527 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.006049 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.006855 | | 1 1 1 1 | 13 1 5 5 | 233 221 | (-) 27249 | -0.006739 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.004873 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.005721 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.004974 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | -0.005296 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007092 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.005781 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.010177 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.015502 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009966 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (+) 38669 | 0.007182 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.005619 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (+) 39226 | -0.005938 | | 2 1 2 1 | 5 1 1 4 | 280 166 | (-) 39226 | -0.007447 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006928 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010591 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004894 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.014228 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.005619 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.006331 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | -0.004826 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | -0.006020 | | 2 1 2 1 | 1 8 1 4 | 276 173 | (+) 38123 | -0.005835 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.010315 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.008110 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | -0.008305 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.009013 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.005085 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.013593 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.010540 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | 0.005607 | | 2 1 2 1 | 1 6 1 5 | 276 226 | (-) 38176 | -0.005280 | | 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | -0.005166 | | 2 1 2 1 | 1 13 1 5 | 276 233 | (-) 38183 | 0.005508 | | 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | 0.005087 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.015502 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009966 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (+) 47752 | 0.007182 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.005619 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (+) 48371 | -0.005938 | | 3 1 3 1 | 5 1 1 4 | 311 166 | (-) 48371 | -0.007447 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006928 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010591 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004894 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.014228 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.005619 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.006331 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | -0.004826 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | -0.006020 | | 3 1 3 1 | 1 8 1 4 | 307 173 | (+) 47144 | -0.005835 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.010315 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.008110 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | -0.008305 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.009013 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.005085 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.013593 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.010540 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | 0.005607 | | 3 1 3 1 | 1 6 1 5 | 307 226 | (-) 47197 | -0.005280 | | 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | -0.005166 | | 3 1 3 1 | 1 13 1 5 | 307 233 | (-) 47204 | 0.005508 | | 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | 0.005087 | | 2 2 2 2 | 3 1 1 1 | 278 276 | (-) 38779 | -0.005081 | | 2 2 2 2 | 5 1 1 1 | 280 276 | (-) 39336 | 0.007015 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.013640 | | 3 2 3 2 | 3 1 1 1 | 309 276 | (+) 47862 | -0.004990 | | 3 2 3 2 | 5 1 1 1 | 311 276 | (+) 48481 | 0.004772 | | 3 2 3 2 | 5 1 1 1 | 311 276 | (-) 48481 | 0.005118 | | 3 2 3 2 | 1 3 1 1 | 307 278 | (+) 47249 | -0.004990 | | 3 2 3 2 | 1 5 1 1 | 307 280 | (+) 47251 | 0.004772 | | 3 2 3 2 | 1 5 1 1 | 307 280 | (-) 47251 | -0.005118 | | 3 3 3 3 | 3 1 1 1 | 309 307 | (-) 47893 | -0.005081 | | 3 3 3 3 | 5 1 1 1 | 311 307 | (-) 48512 | 0.007015 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.010322 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005662 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.011356 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.008275 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.006821 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006234 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.005210 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | -0.006222 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005942 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.010487 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006347 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.004874 | | 1 2 2 1 | 1 1 1 4 | 156 94 | (-) 69137 | -0.005401 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.008014 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.005097 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.005939 | | 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.005489 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.004613 | | 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005489 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.010322 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005662 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.011356 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.008275 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.006821 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006234 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.005210 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | -0.006222 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005942 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.010487 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006347 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.004874 | | 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005489 | | 1 3 3 1 | 1 1 1 4 | 172 94 | (-) 97404 | -0.005401 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.008014 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.005097 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.005939 | | 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.005489 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.004613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.004561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7111 % Double Excitation Contribution (+/-): 0.7990 % / 1.4899 % ||T1||/||T2|| : 6.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.338370 | | 1 1 | 2 5 | 222 | | -0.236569 | | 1 1 | 3 5 | 223 | | -0.258092 | | 2 2 | 1 1 | 276 | | 0.582586 | | 3 3 | 1 1 | 307 | | 0.582586 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1892 % Double Excitation Contribution (+/-): 0.8331 % / 1.9777 % ||T1||/||T2|| : 5.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.670714 | | 3 3 | 1 1 | 307 | | -0.670714 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.035132 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.035132 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.044608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033531 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1997312121 5.4349627519 2 0.3150309542 8.5724283334 3 0.3633034167 9.8859888573 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.299199871354190 @@ 2 2 -124.183900129257509 @@ 2 3 -124.135627666754573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9658 % Double Excitation Contribution : 7.0342 % ||T1||/||T2|| : 3.6354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.204728 | | 2 1 | 1 5 | 125 | | 0.895348 | | 2 1 | 2 5 | 126 | | -0.252520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071989 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.056916 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.091391 | | 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.057366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.053044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2649 % Double Excitation Contribution : 8.7351 % ||T1||/||T2|| : 3.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.687912 | | 1 2 | 2 1 | 157 | | -0.463027 | | 1 2 | 3 1 | 158 | | -0.430009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.071628 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.076750 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.060752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.191065 Printed all double excitations greater than 0.059110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7023 % Double Excitation Contribution : 12.2977 % ||T1||/||T2|| : 2.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.864296 | | 2 1 | 2 4 | 95 | | -0.213667 | | 2 1 | 1 5 | 125 | | 0.217437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.083328 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.133477 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.120491 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.154175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.187299 Printed all double excitations greater than 0.070136 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1169181143 3.1815037299 2 0.2941968172 8.0055026268 3 0.3055477696 8.3143777524 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.382012969158637 @@ 2 2 -124.204734266257617 @@ 2 3 -124.193383313905670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2643 % Double Excitation Contribution (+/-): 0.1122 % / 0.6235 % ||T1||/||T2|| : 11.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.914574 | | 2 1 | 2 5 | 126 | | -0.338169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.021051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4285 % Double Excitation Contribution (+/-): 0.4105 % / 2.1610 % ||T1||/||T2|| : 6.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.520128 | | 1 2 | 2 1 | 157 | | -0.341579 | | 1 2 | 3 1 | 158 | | -0.345109 | | 2 1 | 1 4 | 94 | | 0.617990 | | 2 1 | 2 4 | 95 | | -0.203154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.032585 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.035777 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.040302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1749 % Double Excitation Contribution (+/-): 0.4165 % / 2.4085 % ||T1||/||T2|| : 5.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.507413 | | 1 2 | 2 1 | 157 | | 0.351051 | | 1 2 | 3 1 | 158 | | 0.319894 | | 2 1 | 1 4 | 94 | | 0.637853 | | 2 1 | 2 4 | 95 | | -0.202339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.034064 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.040418 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.036166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033616 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1997312121 5.4349627519 2 0.3150309542 8.5724283334 3 0.3633034167 9.8859888573 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.299199871354205 @@ 3 2 -124.183900129257509 @@ 3 3 -124.135627666754573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9658 % Double Excitation Contribution : 7.0342 % ||T1||/||T2|| : 3.6354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.204728 | | 3 1 | 1 5 | 125 | | 0.895348 | | 3 1 | 2 5 | 126 | | -0.252520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071989 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.056916 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.091391 | | 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.057366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.053044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2649 % Double Excitation Contribution : 8.7351 % ||T1||/||T2|| : 3.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.687912 | | 1 3 | 2 1 | 173 | | -0.463027 | | 1 3 | 3 1 | 174 | | -0.430009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.060752 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.071628 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.076750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.191065 Printed all double excitations greater than 0.059110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7023 % Double Excitation Contribution : 12.2977 % ||T1||/||T2|| : 2.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.864296 | | 3 1 | 2 4 | 95 | | -0.213667 | | 3 1 | 1 5 | 125 | | 0.217437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.083328 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.133477 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.120491 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.154175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.187299 Printed all double excitations greater than 0.070136 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1169181143 3.1815037299 2 0.2941968172 8.0055026268 3 0.3055477696 8.3143777524 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.382012969158652 @@ 3 2 -124.204734266257617 @@ 3 3 -124.193383313905684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2643 % Double Excitation Contribution (+/-): 0.1122 % / 0.6235 % ||T1||/||T2|| : 11.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.914574 | | 3 1 | 2 5 | 126 | | -0.338169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.021051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4285 % Double Excitation Contribution (+/-): 0.4105 % / 2.1610 % ||T1||/||T2|| : 6.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.520128 | | 1 3 | 2 1 | 173 | | -0.341579 | | 1 3 | 3 1 | 174 | | -0.345109 | | 3 1 | 1 4 | 94 | | 0.617990 | | 3 1 | 2 4 | 95 | | -0.203154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.032585 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.035777 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.040302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1749 % Double Excitation Contribution (+/-): 0.4165 % / 2.4085 % ||T1||/||T2|| : 5.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.507413 | | 1 3 | 2 1 | 173 | | 0.351051 | | 1 3 | 3 1 | 174 | | 0.319894 | | 3 1 | 1 4 | 94 | | 0.637853 | | 3 1 | 2 4 | 95 | | -0.202339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.034064 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.040418 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.036166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033616 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2460817018 6.6962237355 2 0.2479222846 6.7463085400 3 0.4179186463 11.3721448530 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.252849381653803 @@ 4 2 -124.251008798896478 @@ 4 3 -124.081012437179695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4114 % Double Excitation Contribution : 8.5886 % ||T1||/||T2|| : 3.2624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.651252 | | 3 2 | 1 1 | 81 | | 0.651252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.066924 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.066924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.191219 Printed all double excitations greater than 0.058613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2473 % Double Excitation Contribution : 7.7527 % ||T1||/||T2|| : 3.4495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.654341 | | 3 2 | 1 1 | 81 | | -0.654341 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.067540 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.067540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.192091 Printed all double excitations greater than 0.055687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7136 % Double Excitation Contribution : 87.2864 % ||T1||/||T2|| : 0.3816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.324524 | | 4 1 | 2 5 | 66 | | 0.108283 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.202502 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.202502 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.770944 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.255445 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.255445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.071312 Printed all double excitations greater than 0.186854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2423360749 6.5943000416 2 0.2460398400 6.6950846159 3 0.3969044078 10.8003183355 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.256595008595497 @@ 4 2 -124.252891243528779 @@ 4 3 -124.102026675673159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1892 % Double Excitation Contribution (+/-): 0.8330 % / 1.9778 % ||T1||/||T2|| : 5.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.670717 | | 3 2 | 1 1 | 81 | | 0.670717 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.035134 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.035134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9054 % Double Excitation Contribution (+/-): 0.8369 % / 2.2577 % ||T1||/||T2|| : 5.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.670591 | | 3 2 | 1 1 | 81 | | -0.670592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.007360 | | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.019293 | | 3 2 1 1 | 2 1 5 4 | 126 94 | (-) 21144 | -0.007142 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.019293 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.024623 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009856 | | 3 2 1 1 | 1 2 4 5 | 94 126 | (-) 28344 | -0.007142 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009856 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.009139 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007603 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.010849 | | 4 2 2 1 | 10 1 1 5 | 165 125 | (-) 28189 | 0.007582 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010849 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007582 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.010849 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007582 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | -0.009139 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.007603 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.010849 | | 3 1 1 2 | 1 26 5 1 | 125 181 | (-) 40805 | -0.007582 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007128 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.008796 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.014207 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.011820 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.017348 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010345 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.013126 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.026153 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.026276 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.023560 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.026249 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.032622 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.035145 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007128 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.008561 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.012094 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.010649 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014005 | | 4 1 1 1 | 7 27 5 4 | 71 192 | (-) 78269 | -0.010165 | | 4 1 1 1 | 9 27 5 4 | 73 192 | (-) 78271 | -0.007409 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.021363 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.010569 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014469 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.012488 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.015370 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007800 | | 4 1 1 1 | 13 28 1 4 | 13 193 | (-) 78353 | 0.007430 | | 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | -0.007371 | | 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.007061 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007128 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008561 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.012094 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.010649 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.014005 | | 4 1 1 1 | 10 46 1 5 | 10 266 | (-) 88716 | 0.010165 | | 4 1 1 1 | 12 46 1 5 | 12 266 | (-) 88718 | 0.007409 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.021363 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014469 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.015370 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007800 | | 4 1 1 1 | 15 46 4 5 | 63 266 | (-) 88769 | -0.007429 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | 0.009692 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.011783 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.008718 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008529 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.008172 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010569 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008796 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.014207 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.011820 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.017348 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010345 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.013126 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028998 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.018083 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.021166 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009762 | | 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | -0.010056 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | 0.007128 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028998 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018083 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.021166 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009762 | | 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.010056 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | -0.009692 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.011783 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.008718 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.008529 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | -0.008172 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.026153 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.026276 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.023560 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.026249 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.032622 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.035145 | | 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | 0.007371 | | 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | 0.007061 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.012488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.007037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5712 % Double Excitation Contribution (+/-): 4.4636 % / 91.9653 % ||T1||/||T2|| : 0.1924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.130376 | | 3 2 | 1 1 | 81 | | -0.130376 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.798990 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.282365 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.282365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.037795 Printed all double excitations greater than 0.196396 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.4989310834807839 Iter. 1: Coupled cluster CC3 energy : -124.5189818268249695 Iter. 2: Coupled cluster CC3 energy : -124.5177912188869414 Iter. 3: Coupled cluster CC3 energy : -124.5191834853910535 Iter. 4: Coupled cluster CC3 energy : -124.5200010011505611 Iter. 5: Coupled cluster CC3 energy : -124.5200250354950526 Iter. 6: Coupled cluster CC3 energy : -124.5199421136706235 Iter. 7: Coupled cluster CC3 energy : -124.5199703828364051 Iter. 8: Coupled cluster CC3 energy : -124.5199686167230197 Iter. 9: Coupled cluster CC3 energy : -124.5199684714482800 Iter. 10: Coupled cluster CC3 energy : -124.5199693944372825 Iter. 11: Coupled cluster CC3 energy : -124.5199695561948943 Iter. 12: Coupled cluster CC3 energy : -124.5199695421970603 Iter. 13: Coupled cluster CC3 energy : -124.5199695421148220 CC3 energy converged to within 0.10D-07 is -124.519969542115 Final 2-norm of the CC vector function: 8.50767372D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0552296561 Total RSTAR energy: -124.4989310835 Total CC3 energy: -124.5199695421 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.340268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2166195401 5.8945175321 2 0.2189857295 5.9589048224 3 0.3290805200 8.9547364652 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.303350002049697 @@ 1 2 -124.300983812596144 @@ 1 3 -124.190889022134868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5600 % Double Excitation Contribution : 17.4400 % ||T1||/||T2|| : 2.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.614423 | | 3 3 | 1 1 | 307 | | -0.614423 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.087000 | | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.084364 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.106340 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.087000 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.084364 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.106340 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122164 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.122164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.181725 Printed all double excitations greater than 0.083523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8126 % Double Excitation Contribution : 22.1874 % ||T1||/||T2|| : 1.8727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.191444 | | 2 2 | 1 1 | 276 | | 0.555934 | | 3 3 | 1 1 | 307 | | 0.555934 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.095695 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.095695 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122565 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.232716 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.122565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8702 Printed all single excitations greater than 0.176423 Printed all double excitations greater than 0.094207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9209 % Double Excitation Contribution : 12.0791 % ||T1||/||T2|| : 2.6979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.835703 | | 1 1 | 2 5 | 222 | | 0.196016 | | 1 1 | 3 5 | 223 | | 0.261550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.086205 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.069802 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.069802 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.073709 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.073709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9128 Printed all single excitations greater than 0.187532 Printed all double excitations greater than 0.069510 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= 0.329081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216908 5.902364 2 0.219511 5.973205 3 0.329179 8.957422 Converged root to diff. -0.000099 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.190790329020075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6671 % Double Excitation Contribution : 17.3329 % ||T1||/||T2|| : 2.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.614863 | | 3 3 | 1 1 | 307 | | -0.614863 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.086661 | | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.084073 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.106034 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.086661 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.084073 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.106034 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.121429 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.121429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.181843 Printed all double excitations greater than 0.083266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0383 % Double Excitation Contribution : 21.9617 % ||T1||/||T2|| : 1.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.192096 | | 2 2 | 1 1 | 276 | | 0.556776 | | 3 3 | 1 1 | 307 | | 0.556776 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.095319 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.095319 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.121700 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.230634 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.121700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8706 Printed all single excitations greater than 0.176679 Printed all double excitations greater than 0.093727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9617 % Double Excitation Contribution : 12.0383 % ||T1||/||T2|| : 2.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.835553 | | 1 1 | 2 5 | 222 | | 0.195959 | | 1 1 | 3 5 | 223 | | 0.261311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.086014 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.069519 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.069519 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.073560 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.073560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9125 Printed all single excitations greater than 0.187576 Printed all double excitations greater than 0.069392 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= 0.219511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219480 5.972344 2 0.224053 6.096799 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= 0.224053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219384 5.969731 2 0.223889 6.092336 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= 0.223889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219385 5.969776 2 0.223894 6.092467 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.296075494466677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5812 % Double Excitation Contribution : 16.4188 % ||T1||/||T2|| : 2.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.618586 | | 3 3 | 1 1 | 307 | | -0.618586 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.083619 | | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.081439 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.103267 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.083619 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.081439 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.103267 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.115262 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.115262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.182846 Printed all double excitations greater than 0.081040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8819 % Double Excitation Contribution : 20.1181 % ||T1||/||T2|| : 1.9927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.197723 | | 2 2 | 1 1 | 276 | | 0.563443 | | 3 3 | 1 1 | 307 | | 0.563443 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.091975 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.091975 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.114394 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.213323 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.114394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8733 Printed all single excitations greater than 0.178753 Printed all double excitations greater than 0.089706 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219479 5.972318 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.300490889182470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6157 % Double Excitation Contribution : 16.3843 % ||T1||/||T2|| : 2.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.618718 | | 3 3 | 1 1 | 307 | | -0.618718 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.083525 | | 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | -0.081365 | | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.103168 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.083525 | | 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.081365 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.103168 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.115007 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.115007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.182883 Printed all double excitations greater than 0.080955 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.242338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2137848484 5.8173816471 2 0.2184060477 5.9431308780 3 0.2300961043 6.2612334989 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.306184693749842 @@ 1 2 -124.301563494404618 @@ 1 3 -124.289873437832085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2705 % Double Excitation Contribution (+/-): 3.5070 % / 3.2225 % ||T1||/||T2|| : 3.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.649260 | | 3 3 | 1 1 | 307 | | 0.649260 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.053497 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.052998 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.053497 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.052998 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.104731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.193153 Printed all double excitations greater than 0.051883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9444 % Double Excitation Contribution (+/-): 2.0843 % / 4.9712 % ||T1||/||T2|| : 3.6295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.651958 | | 3 3 | 1 1 | 307 | | -0.651958 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.055096 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.055096 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.112376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.053125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2993 % Double Excitation Contribution (+/-): 0.3597 % / 1.3410 % ||T1||/||T2|| : 7.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.680457 | | 1 1 | 2 5 | 222 | | 0.475188 | | 1 1 | 3 5 | 223 | | 0.520871 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.027273 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.027273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026082 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= 0.230096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213970 5.822429 2 0.218626 5.949109 3 0.230148 6.262645 Converged root to diff. -0.000052 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.289821569388351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3225 % Double Excitation Contribution (+/-): 3.4709 % / 3.2065 % ||T1||/||T2|| : 3.7384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.649399 | | 3 3 | 1 1 | 307 | | 0.649399 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.053337 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.052837 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.053337 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.052837 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.103820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.193207 Printed all double excitations greater than 0.051682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9971 % Double Excitation Contribution (+/-): 2.0694 % / 4.9335 % ||T1||/||T2|| : 3.6441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.652179 | | 3 3 | 1 1 | 307 | | -0.652179 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.054955 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.054955 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.111521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3033 % Double Excitation Contribution (+/-): 0.3583 % / 1.3383 % ||T1||/||T2|| : 7.6117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.680404 | | 1 1 | 2 5 | 222 | | 0.475170 | | 1 1 | 3 5 | 223 | | 0.520861 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.027210 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.027210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026051 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= 0.218626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214153 5.827390 2 0.218838 5.954894 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= 0.218838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214155 5.827458 2 0.218841 5.954960 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.301128769106271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3704 % Double Excitation Contribution (+/-): 3.4380 % / 3.1916 % ||T1||/||T2|| : 3.7528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.649588 | | 3 3 | 1 1 | 307 | | 0.649588 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.053178 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.052683 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.053178 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.052683 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.103009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.193257 Printed all double excitations greater than 0.051496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0460 % Double Excitation Contribution (+/-): 2.0559 % / 4.8981 % ||T1||/||T2|| : 3.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.652383 | | 3 3 | 1 1 | 307 | | -0.652383 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.054806 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.054806 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.110757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052741 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214223 5.829298 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.305746761623084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3886 % Double Excitation Contribution (+/-): 3.4259 % / 3.1855 % ||T1||/||T2|| : 3.7584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.649654 | | 3 3 | 1 1 | 307 | | 0.649654 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.053118 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.052622 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.053118 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.052622 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.102715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.193276 Printed all double excitations greater than 0.051425 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.363303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1941748983 5.2837677610 2 0.3031851695 8.2500881341 3 0.3395097694 9.2385307778 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.325794643837483 @@ 2 2 -124.216784372611230 @@ 2 3 -124.180459772728113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9537 % Double Excitation Contribution : 11.0463 % ||T1||/||T2|| : 2.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.219258 | | 2 1 | 1 5 | 125 | | 0.871586 | | 2 1 | 2 5 | 126 | | -0.245061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.091396 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.071097 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.113008 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.074595 | | 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066540 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.080234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.188631 Printed all double excitations greater than 0.066472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6688 % Double Excitation Contribution : 18.3312 % ||T1||/||T2|| : 2.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.647296 | | 1 2 | 2 1 | 157 | | -0.415166 | | 1 2 | 3 1 | 158 | | -0.413785 | | 2 1 | 1 4 | 94 | | -0.187510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.106358 | | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.108836 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.110524 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.106337 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.094454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.180742 Printed all double excitations greater than 0.085630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3119 % Double Excitation Contribution : 27.6881 % ||T1||/||T2|| : 1.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.749758 | | 2 1 | 2 4 | 95 | | -0.185541 | | 2 1 | 1 5 | 125 | | 0.256724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.209569 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.168369 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.177663 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.165356 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.191671 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.110828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.170073 Printed all double excitations greater than 0.105239 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= 0.339510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194330 5.287994 2 0.303453 8.257367 3 0.340071 9.253800 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= 0.340071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194326 5.287882 2 0.303446 8.257180 3 0.340058 9.253446 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.179911643291931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0476 % Double Excitation Contribution : 10.9524 % ||T1||/||T2|| : 2.8514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.218937 | | 2 1 | 1 5 | 125 | | 0.872164 | | 2 1 | 2 5 | 126 | | -0.245208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.091046 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070837 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.112655 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073715 | | 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066373 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.079485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.188730 Printed all double excitations greater than 0.066189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8910 % Double Excitation Contribution : 18.1090 % ||T1||/||T2|| : 2.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.648423 | | 1 2 | 2 1 | 157 | | -0.416235 | | 1 2 | 3 1 | 158 | | -0.414381 | | 2 1 | 1 4 | 94 | | -0.185644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.104261 | | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.108290 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.110068 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.105412 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.093386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.180987 Printed all double excitations greater than 0.085109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6645 % Double Excitation Contribution : 27.3355 % ||T1||/||T2|| : 1.6304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.752473 | | 2 1 | 2 4 | 95 | | -0.186212 | | 2 1 | 1 5 | 125 | | 0.256653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.206580 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.165278 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.177877 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.165319 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.191983 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.109245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.170487 Printed all double excitations greater than 0.104567 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= 0.303446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194559 5.294233 2 0.303836 8.267806 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= 0.303836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194557 5.294159 2 0.303832 8.267684 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.216137727184417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1833 % Double Excitation Contribution : 10.8167 % ||T1||/||T2|| : 2.8714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.218379 | | 2 1 | 1 5 | 125 | | 0.873025 | | 2 1 | 2 5 | 126 | | -0.245421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.090538 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070450 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.112142 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.072487 | | 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066138 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.078414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2180 % Double Excitation Contribution : 17.7820 % ||T1||/||T2|| : 2.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.650015 | | 1 2 | 2 1 | 157 | | -0.417974 | | 1 2 | 3 1 | 158 | | -0.415185 | | 2 1 | 1 4 | 94 | | -0.182886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.101205 | | 2 1 1 1 | 24 13 1 5 | 24 233 | 52456 | 0.107435 | | 2 1 1 1 | 26 13 1 5 | 26 233 | 52458 | 0.109359 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.104004 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.091789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.181348 Printed all double excitations greater than 0.084337 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195193 5.311474 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195189 5.311376 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.324780071151807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5358 % Double Excitation Contribution : 10.4642 % ||T1||/||T2|| : 2.9251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.217086 | | 2 1 | 1 5 | 125 | | 0.875212 | | 2 1 | 2 5 | 126 | | -0.245988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.089169 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.069416 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.110744 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.069185 | | 2 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.065494 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.075520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.189247 Printed all double excitations greater than 0.064697 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.305548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1186727904 3.2292508944 2 0.2801133263 7.6222713447 3 0.2949851390 8.0269539541 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.401296751731763 @@ 2 2 -124.239856215799477 @@ 2 3 -124.224984403094041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7851 % Double Excitation Contribution (+/-): 0.2200 % / 0.9949 % ||T1||/||T2|| : 9.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915879 | | 2 1 | 2 5 | 126 | | -0.332457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.023107 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.025003 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.026991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3522 % Double Excitation Contribution (+/-): 1.3842 % / 6.2636 % ||T1||/||T2|| : 3.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.253800 | | 2 1 | 1 4 | 94 | | 0.829112 | | 2 1 | 2 4 | 95 | | -0.273805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064691 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.074283 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.090671 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.073427 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.056410 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.077483 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.055699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.192200 Printed all double excitations greater than 0.055309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4453 % Double Excitation Contribution (+/-): 0.9785 % / 4.5761 % ||T1||/||T2|| : 4.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.665754 | | 1 2 | 2 1 | 157 | | 0.431526 | | 1 2 | 3 1 | 158 | | 0.436261 | | 2 1 | 1 4 | 94 | | 0.297441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 13 1 5 | 26 233 | (-) 52458 | 0.049370 | | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.051883 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.047436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194366 Printed all double excitations greater than 0.047137 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= 0.294985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118690 3.229726 2 0.280295 7.627202 3 0.295085 8.029671 Converged root to diff. -0.000100 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.224884560584400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.2190 % / 0.9919 % ||T1||/||T2|| : 9.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915873 | | 2 1 | 2 5 | 126 | | -0.332484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.023014 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024971 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.026884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4316 % Double Excitation Contribution (+/-): 1.3634 % / 6.2050 % ||T1||/||T2|| : 3.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.256146 | | 2 1 | 1 4 | 94 | | 0.828329 | | 2 1 | 2 4 | 95 | | -0.273578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064452 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.073206 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.089584 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.073168 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.056256 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.077279 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.055043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.192283 Printed all double excitations greater than 0.055021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4744 % Double Excitation Contribution (+/-): 0.9706 % / 4.5550 % ||T1||/||T2|| : 4.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.665039 | | 1 2 | 2 1 | 157 | | 0.431203 | | 1 2 | 3 1 | 158 | | 0.435673 | | 2 1 | 1 4 | 94 | | 0.300427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 13 1 5 | 26 233 | (-) 52458 | 0.049201 | | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.051612 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.047135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194396 Printed all double excitations greater than 0.047013 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= 0.280295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118710 3.230269 2 0.280534 7.633720 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= 0.280534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118710 3.230275 2 0.280535 7.633743 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.239434635437249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7953 % Double Excitation Contribution (+/-): 0.2174 % / 0.9873 % ||T1||/||T2|| : 9.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915867 | | 2 1 | 2 5 | 126 | | -0.332534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022876 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024939 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.026717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5362 % Double Excitation Contribution (+/-): 1.3340 % / 6.1299 % ||T1||/||T2|| : 3.5211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.259153 | | 2 1 | 1 4 | 94 | | 0.827336 | | 2 1 | 2 4 | 95 | | -0.273275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064172 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.071685 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.088013 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.073011 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.056161 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.077140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.192391 Printed all double excitations greater than 0.054640 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118930 3.236259 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118931 3.236264 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 -124.401039027069260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8522 % Double Excitation Contribution (+/-): 0.2035 % / 0.9443 % ||T1||/||T2|| : 9.2802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915775 | | 2 1 | 2 5 | 126 | | -0.333047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021661 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024557 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.024990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021427 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.363303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1941748983 5.2837677610 2 0.3031851695 8.2500881341 3 0.3395097694 9.2385307778 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.325794643837497 @@ 3 2 -124.216784372611244 @@ 3 3 -124.180459772728128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9537 % Double Excitation Contribution : 11.0463 % ||T1||/||T2|| : 2.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.219258 | | 3 1 | 1 5 | 125 | | 0.871586 | | 3 1 | 2 5 | 126 | | -0.245061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.091396 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.071097 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.113008 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.080234 | | 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066540 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.074595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.188631 Printed all double excitations greater than 0.066472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6688 % Double Excitation Contribution : 18.3312 % ||T1||/||T2|| : 2.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.647296 | | 1 3 | 2 1 | 173 | | -0.415166 | | 1 3 | 3 1 | 174 | | -0.413785 | | 3 1 | 1 4 | 94 | | -0.187510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.106358 | | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.094454 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.106337 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.108836 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.110524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.180742 Printed all double excitations greater than 0.085630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3119 % Double Excitation Contribution : 27.6881 % ||T1||/||T2|| : 1.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.749758 | | 3 1 | 2 4 | 95 | | -0.185541 | | 3 1 | 1 5 | 125 | | 0.256724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.168369 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.209569 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.177663 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.165356 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.191671 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.110828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.170073 Printed all double excitations greater than 0.105239 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= 0.339510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194330 5.287994 2 0.303453 8.257367 3 0.340071 9.253800 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= 0.340071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194326 5.287882 2 0.303446 8.257180 3 0.340058 9.253446 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.179911643291945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0476 % Double Excitation Contribution : 10.9524 % ||T1||/||T2|| : 2.8514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.218937 | | 3 1 | 1 5 | 125 | | 0.872164 | | 3 1 | 2 5 | 126 | | -0.245208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.091046 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070837 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.112655 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079485 | | 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066373 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.073715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.188730 Printed all double excitations greater than 0.066189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8910 % Double Excitation Contribution : 18.1090 % ||T1||/||T2|| : 2.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.648423 | | 1 3 | 2 1 | 173 | | -0.416235 | | 1 3 | 3 1 | 174 | | -0.414381 | | 3 1 | 1 4 | 94 | | -0.185644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.104261 | | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.093386 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.105412 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.108290 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.110068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.180987 Printed all double excitations greater than 0.085109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6645 % Double Excitation Contribution : 27.3355 % ||T1||/||T2|| : 1.6304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.752473 | | 3 1 | 2 4 | 95 | | -0.186212 | | 3 1 | 1 5 | 125 | | 0.256653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.165278 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.206580 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.177877 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.165319 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.191983 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.109245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.170487 Printed all double excitations greater than 0.104567 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= 0.303446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194559 5.294233 2 0.303836 8.267806 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= 0.303836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194557 5.294159 2 0.303832 8.267684 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.216137727184432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1833 % Double Excitation Contribution : 10.8167 % ||T1||/||T2|| : 2.8714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.218379 | | 3 1 | 1 5 | 125 | | 0.873025 | | 3 1 | 2 5 | 126 | | -0.245421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.090538 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.070450 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.112142 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078414 | | 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.066138 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.072487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2180 % Double Excitation Contribution : 17.7820 % ||T1||/||T2|| : 2.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.650015 | | 1 3 | 2 1 | 173 | | -0.417974 | | 1 3 | 3 1 | 174 | | -0.415185 | | 3 1 | 1 4 | 94 | | -0.182886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.101205 | | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.091789 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.104004 | | 1 1 3 1 | 47 36 1 5 | 218 256 | 57848 | 0.107435 | | 1 1 3 1 | 49 36 1 5 | 220 256 | 57850 | 0.109359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.181348 Printed all double excitations greater than 0.084337 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195193 5.311474 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195189 5.311376 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.324780071151821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5358 % Double Excitation Contribution : 10.4642 % ||T1||/||T2|| : 2.9251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.217086 | | 3 1 | 1 5 | 125 | | 0.875212 | | 3 1 | 2 5 | 126 | | -0.245988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.089169 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | 0.069416 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.110744 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.075520 | | 3 1 1 1 | 22 21 5 4 | 146 186 | 41956 | 0.065494 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.069185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.189247 Printed all double excitations greater than 0.064697 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.305548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1186727904 3.2292508944 2 0.2801133263 7.6222713447 3 0.2949851390 8.0269539541 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.401296751731792 @@ 3 2 -124.239856215799492 @@ 3 3 -124.224984403094055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7851 % Double Excitation Contribution (+/-): 0.2200 % / 0.9949 % ||T1||/||T2|| : 9.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915879 | | 3 1 | 2 5 | 126 | | -0.332457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.025003 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.026991 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.023107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3522 % Double Excitation Contribution (+/-): 1.3842 % / 6.2636 % ||T1||/||T2|| : 3.4750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.253800 | | 3 1 | 1 4 | 94 | | 0.829112 | | 3 1 | 2 4 | 95 | | -0.273805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064691 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.090671 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.073427 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.056410 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.077483 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.074283 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.055699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.192200 Printed all double excitations greater than 0.055309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4453 % Double Excitation Contribution (+/-): 0.9785 % / 4.5761 % ||T1||/||T2|| : 4.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.665754 | | 1 3 | 2 1 | 173 | | 0.431526 | | 1 3 | 3 1 | 174 | | 0.436261 | | 3 1 | 1 4 | 94 | | 0.297441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.047436 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.051883 | | 1 1 3 1 | 49 36 1 5 | 220 256 | (-) 57850 | 0.049370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194366 Printed all double excitations greater than 0.047137 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= 0.294985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118690 3.229726 2 0.280295 7.627202 3 0.295085 8.029671 Converged root to diff. -0.000100 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.224884560584414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.2190 % / 0.9919 % ||T1||/||T2|| : 9.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915873 | | 3 1 | 2 5 | 126 | | -0.332484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024971 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.026884 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.023014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4316 % Double Excitation Contribution (+/-): 1.3634 % / 6.2050 % ||T1||/||T2|| : 3.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.256146 | | 3 1 | 1 4 | 94 | | 0.828329 | | 3 1 | 2 4 | 95 | | -0.273578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064452 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.089584 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.073168 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.056256 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.077279 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.073206 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.055043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.192283 Printed all double excitations greater than 0.055021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4744 % Double Excitation Contribution (+/-): 0.9706 % / 4.5550 % ||T1||/||T2|| : 4.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.665039 | | 1 3 | 2 1 | 173 | | 0.431203 | | 1 3 | 3 1 | 174 | | 0.435673 | | 3 1 | 1 4 | 94 | | 0.300427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.047135 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.051612 | | 1 1 3 1 | 49 36 1 5 | 220 256 | (-) 57850 | 0.049201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194396 Printed all double excitations greater than 0.047013 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= 0.280295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118710 3.230269 2 0.280534 7.633720 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= 0.280534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118710 3.230275 2 0.280535 7.633743 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.239434635437263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7953 % Double Excitation Contribution (+/-): 0.2174 % / 0.9873 % ||T1||/||T2|| : 9.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915867 | | 3 1 | 2 5 | 126 | | -0.332534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024939 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.026717 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.022876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5362 % Double Excitation Contribution (+/-): 1.3340 % / 6.1299 % ||T1||/||T2|| : 3.5211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.259153 | | 3 1 | 1 4 | 94 | | 0.827336 | | 3 1 | 2 4 | 95 | | -0.273275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.064172 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.088013 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.073011 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.056161 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.077140 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.192391 Printed all double excitations greater than 0.054640 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118930 3.236259 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118931 3.236264 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 -124.401039027069288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8522 % Double Excitation Contribution (+/-): 0.2035 % / 0.9443 % ||T1||/||T2|| : 9.2802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915775 | | 3 1 | 2 5 | 126 | | -0.333047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.024557 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.024990 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021427 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.417919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2144456322 5.8353624888 2 0.2171395657 5.9086681484 3 0.3602849751 9.8038528818 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.305523909956491 @@ 4 2 -124.302829976452330 @@ 4 3 -124.159684567040799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0097 % Double Excitation Contribution : 20.9903 % ||T1||/||T2|| : 1.9401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.600798 | | 3 2 | 1 1 | 81 | | 0.600798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.106881 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.123973 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.123973 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127136 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.127136 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.106881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8988 Printed all single excitations greater than 0.177775 Printed all double excitations greater than 0.091630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7559 % Double Excitation Contribution : 20.2441 % ||T1||/||T2|| : 1.9849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.603820 | | 3 2 | 1 1 | 81 | | -0.603820 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.107229 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.123344 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.123344 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123344 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.123344 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.107229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9017 Printed all single excitations greater than 0.178612 Printed all double excitations greater than 0.089987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5624 % Double Excitation Contribution : 93.4376 % ||T1||/||T2|| : 0.2650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.226752 | | 4 1 | 2 5 | 66 | | 0.090865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.851662 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.265881 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.265881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.051234 Printed all double excitations greater than 0.193326 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= 0.360285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216087 5.880033 2 0.218703 5.951199 3 0.362326 9.859385 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= 0.362326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216032 5.878543 2 0.218650 5.949782 3 0.362256 9.857476 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.157713946879255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7574 % Double Excitation Contribution : 20.2426 % ||T1||/||T2|| : 1.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.603839 | | 3 2 | 1 1 | 81 | | 0.603839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.105300 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.119989 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.119989 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123410 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.123410 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.105300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9004 Printed all single excitations greater than 0.178614 Printed all double excitations greater than 0.089984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5197 % Double Excitation Contribution : 19.4803 % ||T1||/||T2|| : 2.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.606911 | | 3 2 | 1 1 | 81 | | -0.606911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.105701 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.119175 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.119175 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.119175 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.119175 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.105701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.179466 Printed all double excitations greater than 0.088273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7142 % Double Excitation Contribution : 93.2858 % ||T1||/||T2|| : 0.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.229562 | | 4 1 | 2 5 | 66 | | 0.091486 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.850342 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.266029 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.266029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.051824 Printed all double excitations greater than 0.193169 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= 0.218650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219497 5.972828 2 0.221952 6.039634 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= 0.221952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219428 5.970936 2 0.221885 6.037791 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.298084790003443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3074 % Double Excitation Contribution : 18.6926 % ||T1||/||T2|| : 2.0856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.610119 | | 3 2 | 1 1 | 81 | | 0.610119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.101795 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.111594 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.111594 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115524 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115524 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.101795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.180341 Printed all double excitations greater than 0.086470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0962 % Double Excitation Contribution : 17.9038 % ||T1||/||T2|| : 2.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.613258 | | 3 2 | 1 1 | 81 | | -0.613258 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.102274 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.110418 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.110418 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.110418 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.110418 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.102274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9066 Printed all single excitations greater than 0.181214 Printed all double excitations greater than 0.084626 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219479 5.972329 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.300490480041660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3306 % Double Excitation Contribution : 18.6694 % ||T1||/||T2|| : 2.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.610208 | | 3 2 | 1 1 | 81 | | 0.610208 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.101745 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.111459 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.111459 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115396 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115396 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.101745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9038 Printed all single excitations greater than 0.180367 Printed all double excitations greater than 0.086416 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.396904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2150671593 5.8522751029 2 0.2165268140 5.8919943274 3 0.3168522807 8.6219891488 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.304902382805423 @@ 4 2 -124.303442728119180 @@ 4 3 -124.203117261383255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1303 % Double Excitation Contribution (+/-): 2.2976 % / 5.5721 % ||T1||/||T2|| : 3.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.648613 | | 3 2 | 1 1 | 81 | | 0.648613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.057521 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.060654 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.060654 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.064226 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.064226 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.057521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6495 % Double Excitation Contribution (+/-): 2.3623 % / 5.9882 % ||T1||/||T2|| : 3.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.647348 | | 3 2 | 1 1 | 81 | | -0.647348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.057830 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.061726 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061726 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.066995 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.066995 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.057830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8343 % Double Excitation Contribution (+/-): 11.3216 % / 85.8440 % ||T1||/||T2|| : 0.1708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.114435 | | 3 2 | 1 1 | 81 | | -0.114435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.291379 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.796642 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.273352 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.273352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.033671 Printed all double excitations greater than 0.197145 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= 0.316852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216903 5.902244 2 0.218545 5.946922 3 0.320542 8.722390 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= 0.320542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216827 5.900150 2 0.218459 5.944571 3 0.320380 8.717982 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= 0.320380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216825 5.900098 2 0.218457 5.944521 3 0.320387 8.718177 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.199582426368522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5677 % Double Excitation Contribution (+/-): 2.1830 % / 5.2493 % ||T1||/||T2|| : 3.5291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.650419 | | 3 2 | 1 1 | 81 | | 0.650419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.056277 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.057169 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.057169 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.061029 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.061029 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.056277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.192424 Printed all double excitations greater than 0.054524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1013 % Double Excitation Contribution (+/-): 2.2410 % / 5.6577 % ||T1||/||T2|| : 3.4147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.649228 | | 3 2 | 1 1 | 81 | | -0.649228 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.056562 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.058340 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.058340 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.064069 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.064069 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.056562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.191939 Printed all double excitations greater than 0.056209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9042 % Double Excitation Contribution (+/-): 11.0404 % / 86.0554 % ||T1||/||T2|| : 0.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.115941 | | 3 2 | 1 1 | 81 | | -0.115941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.287515 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.798134 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.274197 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.274197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.034084 Printed all double excitations greater than 0.197074 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= 0.218457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218850 5.955225 2 0.220688 6.005215 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= 0.220688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218801 5.953876 2 0.220633 6.003739 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.299336181135757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0385 % Double Excitation Contribution (+/-): 2.0574 % / 4.9041 % ||T1||/||T2|| : 3.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.652362 | | 3 2 | 1 1 | 81 | | 0.652362 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.054831 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.053375 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.053375 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057515 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057515 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.054831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5893 % Double Excitation Contribution (+/-): 2.1087 % / 5.3021 % ||T1||/||T2|| : 3.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.651267 | | 3 2 | 1 1 | 81 | | -0.651267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.055080 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.054648 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.054648 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.060831 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.060831 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.055080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.192447 Printed all double excitations greater than 0.054445 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218845 5.955075 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.301124547259036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0446 % Double Excitation Contribution (+/-): 2.0558 % / 4.8996 % ||T1||/||T2|| : 3.6575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.652383 | | 3 2 | 1 1 | 81 | | 0.652383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.054811 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.053337 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.053337 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057472 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057472 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.054811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.192919 Printed all double excitations greater than 0.052746 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0552296561 Total MP2 energy: -124.4892578693 Total CC2 energy: -124.5021808021 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2034330 | 5.53569 | 44648.390 | 86.97 | | ^1A1 | 2 | 0.2036406 | 5.54134 | 44693.937 | 89.50 | | ^1A1 | 3 | 0.3238198 | 8.81159 | 71070.238 | 94.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1988307 | 5.41046 | 43638.294 | 95.95 | | ^3A1 | 2 | 0.2030136 | 5.52428 | 44556.340 | 95.70 | | ^3A1 | 3 | 0.2300744 | 6.26064 | 50495.500 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1910470 | 5.19865 | 41929.972 | 93.19 | | ^1B1 | 2 | 0.3075602 | 8.36914 | 67501.659 | 90.63 | | ^1B1 | 3 | 0.3575757 | 9.73013 | 78478.789 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1088040 | 2.96071 | 23879.725 | 99.29 | | ^3B1 | 2 | 0.2857580 | 7.77587 | 62716.634 | 97.02 | | ^3B1 | 3 | 0.2972360 | 8.08820 | 65235.762 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1910470 | 5.19865 | 41929.972 | 93.19 | | ^1B2 | 2 | 0.3075602 | 8.36914 | 67501.659 | 90.63 | | ^1B2 | 3 | 0.3575757 | 9.73013 | 78478.789 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1088040 | 2.96071 | 23879.725 | 99.29 | | ^3B2 | 2 | 0.2857580 | 7.77587 | 62716.634 | 97.02 | | ^3B2 | 3 | 0.2972360 | 8.08820 | 65235.762 | 96.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2036406 | 5.54134 | 44693.955 | 87.51 | | ^1A2 | 2 | 0.2055183 | 5.59244 | 45106.054 | 88.20 | | ^1A2 | 3 | 0.4459863 | 12.13590 | 97882.680 | 88.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2030165 | 5.52436 | 44556.969 | 95.70 | | ^3A2 | 2 | 0.2052846 | 5.58608 | 45054.756 | 95.44 | | ^3A2 | 3 | 0.4465738 | 12.15189 | 98011.625 | 95.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2987477658 2 ^1A1 -124.2985402405 3 ^1A1 -124.1783609662 1 ^3A1 -124.3033501021 2 ^3A1 -124.2991671782 3 ^3A1 -124.2721063742 1 ^1B1 -124.3111337902 2 ^1B1 -124.1946206118 3 ^1B1 -124.1446051241 1 ^3B1 -124.3933767695 2 ^3B1 -124.2164227889 3 ^3B1 -124.2049447967 1 ^1B2 -124.3111337902 2 ^1B2 -124.1946206118 3 ^1B2 -124.1446051241 1 ^3B2 -124.3933767695 2 ^3B2 -124.2164227889 3 ^3B2 -124.2049447967 1 ^1A2 -124.2985401557 2 ^1A2 -124.2966624948 3 ^1A2 -124.0561944909 1 ^3A2 -124.2991643113 2 ^3A2 -124.2968962289 3 ^3A2 -124.0556069764 Total SCF energy: -124.0552296561 Total RSTAR energy: -124.5021808021 Total CCSD energy: -124.4989310835 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2460810 | 6.69620 | 54008.536 | 92.09 | | ^1A1 | 2 | 0.2607536 | 7.09547 | 57228.808 | 92.25 | | ^1A1 | 3 | 0.3402684 | 9.25917 | 74680.288 | 92.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2301429 | 6.26251 | 50510.523 | 98.70 | | ^3A1 | 2 | 0.2361142 | 6.42500 | 51821.085 | 97.71 | | ^3A1 | 3 | 0.2423375 | 6.59434 | 53186.942 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1997312 | 5.43496 | 43835.934 | 92.97 | | ^1B1 | 2 | 0.3150310 | 8.57243 | 69141.302 | 91.26 | | ^1B1 | 3 | 0.3633034 | 9.88599 | 79735.883 | 87.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1169181 | 3.18150 | 25660.560 | 99.26 | | ^3B1 | 2 | 0.2941968 | 8.00550 | 64568.737 | 97.43 | | ^3B1 | 3 | 0.3055478 | 8.31438 | 67059.983 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1997312 | 5.43496 | 43835.934 | 92.97 | | ^1B2 | 2 | 0.3150310 | 8.57243 | 69141.302 | 91.26 | | ^1B2 | 3 | 0.3633034 | 9.88599 | 79735.883 | 87.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1169181 | 3.18150 | 25660.560 | 99.26 | | ^3B2 | 2 | 0.2941968 | 8.00550 | 64568.737 | 97.43 | | ^3B2 | 3 | 0.3055478 | 8.31438 | 67059.983 | 97.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2460817 | 6.69622 | 54008.690 | 91.41 | | ^1A2 | 2 | 0.2479223 | 6.74631 | 54412.652 | 92.25 | | ^1A2 | 3 | 0.4179186 | 11.37214 | 91722.540 | 12.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2423361 | 6.59430 | 53186.620 | 97.19 | | ^3A2 | 2 | 0.2460398 | 6.69508 | 53999.503 | 96.91 | | ^3A2 | 3 | 0.3969044 | 10.80032 | 87110.448 | 3.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2528500855 2 ^1A1 -124.2381774469 3 ^1A1 -124.1586626536 1 ^3A1 -124.2687882033 2 ^3A1 -124.2628168462 3 ^3A1 -124.2565935446 1 ^1B1 -124.2991998714 2 ^1B1 -124.1839001293 3 ^1B1 -124.1356276668 1 ^3B1 -124.3820129692 2 ^3B1 -124.2047342663 3 ^3B1 -124.1933833139 1 ^1B2 -124.2991998714 2 ^1B2 -124.1839001293 3 ^1B2 -124.1356276668 1 ^3B2 -124.3820129692 2 ^3B2 -124.2047342663 3 ^3B2 -124.1933833139 1 ^1A2 -124.2528493817 2 ^1A2 -124.2510087989 3 ^1A2 -124.0810124372 1 ^3A2 -124.2565950086 2 ^3A2 -124.2528912435 3 ^3A2 -124.1020266757 Total SCF energy: -124.0552296561 Total RSTAR energy: -124.4989310835 Total CC3 energy: -124.5199695421 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2194787 | 5.97232 | 48169.996 | 83.62 | | ^1A1 | 2 | 0.2238940 | 6.09247 | 49139.063 | 79.88 | | ^1A1 | 3 | 0.3291792 | 8.95742 | 72246.486 | 87.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2142228 | 5.82930 | 47016.465 | 93.39 | | ^3A1 | 2 | 0.2188408 | 5.95496 | 48029.998 | 93.05 | | ^3A1 | 3 | 0.2301480 | 6.26264 | 50511.641 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1951895 | 5.31138 | 42839.137 | 89.54 | | ^1B1 | 2 | 0.3038318 | 8.26768 | 66683.375 | 82.22 | | ^1B1 | 3 | 0.3400579 | 9.25345 | 74634.081 | 72.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1189305 | 3.23626 | 26102.231 | 98.85 | | ^3B1 | 2 | 0.2805349 | 7.63374 | 61570.295 | 92.54 | | ^3B1 | 3 | 0.2950850 | 8.02967 | 64763.667 | 94.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1951895 | 5.31138 | 42839.137 | 89.54 | | ^1B2 | 2 | 0.3038318 | 8.26768 | 66683.375 | 82.22 | | ^1B2 | 3 | 0.3400579 | 9.25345 | 74634.081 | 72.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1189305 | 3.23626 | 26102.231 | 98.85 | | ^3B2 | 2 | 0.2805349 | 7.63374 | 61570.295 | 92.54 | | ^3B2 | 3 | 0.2950850 | 8.02967 | 64763.667 | 94.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2194791 | 5.97233 | 48170.086 | 81.33 | | ^1A2 | 2 | 0.2218848 | 6.03779 | 48698.074 | 82.10 | | ^1A2 | 3 | 0.3622556 | 9.85748 | 79505.912 | 6.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2188450 | 5.95508 | 48030.924 | 93.04 | | ^3A2 | 2 | 0.2206334 | 6.00374 | 48423.425 | 92.59 | | ^3A2 | 3 | 0.3203871 | 8.71818 | 70316.843 | 2.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.3004908892 2 ^1A1 -124.2960754945 3 ^1A1 -124.1907903290 1 ^3A1 -124.3057467616 2 ^3A1 -124.3011287691 3 ^3A1 -124.2898215694 1 ^1B1 -124.3247800712 2 ^1B1 -124.2161377272 3 ^1B1 -124.1799116433 1 ^3B1 -124.4010390271 2 ^3B1 -124.2394346354 3 ^3B1 -124.2248845606 1 ^1B2 -124.3247800712 2 ^1B2 -124.2161377272 3 ^1B2 -124.1799116433 1 ^3B2 -124.4010390271 2 ^3B2 -124.2394346354 3 ^3B2 -124.2248845606 1 ^1A2 -124.3004904800 2 ^1A2 -124.2980847900 3 ^1A2 -124.1577139469 1 ^3A2 -124.3011245473 2 ^3A2 -124.2993361811 3 ^3A2 -124.1995824264 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 108111.572 27175.049 Date and time (Linux) : Wed Jan 22 17:30:00 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 30 hours 1 minute 59 seconds Total wall time used in DALTON: 7 hours 32 minutes 57 seconds Date and time (Linux) : Wed Jan 22 17:30:00 2020 Host name : nazare070.cluster