************************************************************************ *************** 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 20:38:30 2020 Host name : nazare050.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.81443362 Isotope 1 6 : 0.00000000 0.00000000 -1.08556638 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0855663788 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.930962 0.000000 1.000000 0.000000 IC 6.930962 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72916.15 MHz ( 2.432221 cm-1) @ Nuclear repulsion energy : 25.263157894737 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O 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 0.00207070 0.00526319 0.01755610 Time used in DERHAM is 0.19 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.04 seconds Total CPU time used in HERMIT: 4.50 seconds Total wall time used in HERMIT: 1.25 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 -20.688874 -11.358512 -1.630637 -0.790807 -0.431393 -0.104678 Huckel EWMO eigenvalues for symmetry : 2 -0.743665 -0.279435 Huckel EWMO eigenvalues for symmetry : 3 -0.743665 -0.279435 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:38:31 2020 Host name : nazare050.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 -112.365327569 3.22D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.003289 @ MULPOP C 0.12; O -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.737431071 7.50D-01 -3.72D-01 5 1 1 0 Virial theorem: -V/T = 1.986241 @ MULPOP C 0.12; O -0.12; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.756931596 1.62D-01 -1.95D-02 5 1 1 0 Virial theorem: -V/T = 1.994326 @ MULPOP C 0.03; O -0.03; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.758599304 8.37D-02 -1.67D-03 5 1 1 0 Virial theorem: -V/T = 1.992793 @ MULPOP C 0.03; O -0.03; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.758904400 1.71D-02 -3.05D-04 5 1 1 0 Virial theorem: -V/T = 1.993576 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 6 -112.758924798 2.18D-03 -2.04D-05 5 1 1 0 Virial theorem: -V/T = 1.993497 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 7 -112.758925243 1.82D-04 -4.45D-07 5 1 1 0 Virial theorem: -V/T = 1.993506 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 8 -112.758925246 3.44D-05 -3.51D-09 5 1 1 0 Virial theorem: -V/T = 1.993507 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 9 -112.758925246 4.32D-06 -1.08D-10 5 1 1 0 Virial theorem: -V/T = 1.993507 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 10 -112.758925246 6.48D-07 -2.47D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.758925246473 6.48D-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 -20.65675048 -11.30350135 -1.60887109 -0.81524765 -0.53749703 0.19673172 0.23088851 0.40346114 0.56591236 0.69806660 0.74437944 0.84562493 1.15987416 1.32106964 1.32271573 1.74220921 1.74397656 1.90469443 2.11441668 2.18485645 2.23685862 2.54160511 3.44413020 3.69023573 3.80218024 2 B1 -0.69952477 0.16046909 0.31056028 0.57107747 0.79511314 0.98385200 1.60012639 1.87731582 1.94373530 2.16703301 2.31261836 2.96117146 3.46510262 3.97950641 4.13708227 4.82015605 5.14450446 5.37238381 6.20753310 6.31408270 6.50024091 3 B2 -0.69952477 0.16046909 0.31056028 0.57107747 0.79511314 0.98385200 1.60012639 1.87731582 1.94373530 2.16703301 2.31261836 2.96117146 3.46510262 3.97950641 4.13708227 4.82015605 5.14450446 5.37238381 6.20753310 6.31408270 6.50024091 4 A2 0.56591236 1.32106964 1.74220921 2.18485645 3.80218024 3.98630696 4.21983848 5.07037079 6.05840901 6.64530313 7.45935453 9.27066168 10.93427578 11.84590047 12.30734849 21.85742891 E(LUMO) : 0.16046909 au (symmetry 3) - E(HOMO) : -0.53749703 au (symmetry 1) ------------------------------------------ gap : 0.69796612 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.321 0.892 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.758925246473 @ Nuclear repulsion: 25.263157894737 @ Electronic energy: -138.022083141210 @ Final gradient norm: 0.000000648410 Date and time (Linux) : Wed Jan 22 20:38:32 2020 Host name : nazare050.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 C :s 0.0001 1.0027 -0.0180 0.0061 -0.0013 0.0063 0.0061 2 C :s 0.0004 0.0164 0.5068 -0.4746 0.6142 -0.1396 -0.2773 3 C :s -0.0006 0.0010 -0.0009 -0.0070 -0.0309 -0.8764 -1.3589 4 C :s -0.0022 -0.0112 -0.1505 0.0412 0.1257 2.0859 -2.8843 5 C :s -0.0001 -0.0063 -0.1240 0.1439 0.2472 5.7678 3.2028 6 C :pz 0.0005 0.0158 0.4412 -0.2870 -0.7213 0.1144 0.2025 7 C :pz -0.0010 -0.0082 -0.0226 0.0039 0.0000 -0.1480 0.0247 8 C :pz 0.0009 -0.0067 -0.1580 0.0800 0.1789 2.3404 -2.2783 9 C :pz -0.0001 -0.0039 -0.1046 0.0889 0.1080 1.7982 -2.0896 10 C :dxx -0.0000 -0.0012 -0.0049 0.0025 0.0051 0.0125 0.0315 11 C :dyy -0.0000 -0.0012 -0.0049 0.0025 0.0051 0.0125 0.0315 12 C :dzz 0.0002 -0.0004 0.0155 -0.0103 -0.0058 0.0259 0.0128 13 C :dxx 0.0003 0.0007 -0.0033 0.0027 -0.0024 -0.1807 -0.3104 14 C :dyy 0.0003 0.0007 -0.0033 0.0027 -0.0024 -0.1807 -0.3104 15 C :dzz -0.0010 -0.0004 -0.0073 0.0005 -0.0070 -0.1505 -0.4354 16 C :dxx 0.0001 0.0003 -0.0043 -0.0014 -0.0010 -0.5630 -0.9287 17 C :dyy 0.0001 0.0003 -0.0043 -0.0014 -0.0010 -0.5630 -0.9287 18 C :dzz 0.0002 0.0004 0.0052 -0.0080 -0.0026 -0.0701 -1.6149 21 C :fzzz 0.0000 0.0002 0.0031 -0.0018 -0.0012 -0.0022 -0.0189 22 C :fxxz -0.0003 -0.0003 0.0001 0.0003 -0.0073 -0.1388 0.0888 23 C :fyyz -0.0003 -0.0003 0.0001 0.0003 -0.0073 -0.1388 0.0888 24 C :fzzz -0.0003 -0.0003 0.0031 -0.0023 -0.0066 -0.0751 -0.0003 25 C :g500 -0.0000 -0.0002 -0.0004 0.0001 0.0006 0.0014 0.0103 26 C :g500 -0.0000 -0.0003 -0.0008 0.0002 0.0012 0.0028 0.0207 27 C :g500 0.0001 -0.0003 0.0014 -0.0008 0.0006 0.0099 0.0222 28 C :g500 -0.0000 -0.0002 -0.0004 0.0001 0.0006 0.0014 0.0103 29 C :g500 0.0001 -0.0003 0.0014 -0.0008 0.0006 0.0099 0.0222 30 C :g500 0.0001 -0.0001 0.0027 -0.0016 -0.0006 0.0117 0.0011 31 O :s 1.0020 -0.0005 -0.0110 -0.0016 -0.0009 -0.0370 0.0179 32 O :s 0.0096 0.0036 0.8156 0.4437 -0.1220 -0.3460 0.1685 33 O :s 0.0003 -0.0005 0.0075 0.0009 0.0020 0.4730 -0.2389 34 O :s -0.0017 0.0021 -0.0740 0.0836 0.0203 -0.1294 0.4839 35 O :s -0.0045 -0.0011 -0.1303 0.1179 -0.0921 -7.1113 6.6821 36 O :pz -0.0087 -0.0029 -0.3088 0.8175 0.2870 -0.0957 -0.0109 37 O :pz 0.0055 0.0014 0.0060 0.0034 0.0031 -0.1012 0.2139 38 O :pz -0.0009 -0.0060 0.0739 -0.1351 -0.0500 0.8594 -1.6808 39 O :pz 0.0022 0.0005 0.0649 -0.0731 0.0081 1.1660 -1.5513 40 O :dxx -0.0007 -0.0001 0.0006 0.0027 0.0007 0.0150 -0.0077 41 O :dyy -0.0007 -0.0001 0.0006 0.0027 0.0007 0.0150 -0.0077 43 O :dxx 0.0005 -0.0002 -0.0043 0.0035 0.0027 0.0294 -0.0159 44 O :dyy 0.0005 -0.0002 -0.0043 0.0035 0.0027 0.0294 -0.0159 45 O :dzz 0.0015 0.0008 0.0105 -0.0136 -0.0077 0.0529 -0.0101 46 O :dxx 0.0003 0.0000 0.0034 0.0099 0.0080 0.4308 -0.2339 47 O :dyy 0.0003 0.0000 0.0034 0.0099 0.0080 0.4308 -0.2339 48 O :dzz 0.0009 0.0012 0.0110 0.0050 0.0028 0.2892 -0.0671 52 O :fxxz 0.0004 0.0006 -0.0024 0.0074 0.0028 -0.0445 0.1260 53 O :fyyz 0.0004 0.0006 -0.0024 0.0074 0.0028 -0.0445 0.1260 54 O :fzzz 0.0003 0.0003 -0.0038 0.0082 0.0044 -0.0367 0.1024 56 O :g500 -0.0002 0.0000 0.0010 0.0004 -0.0001 0.0119 -0.0071 Orbital 8 9 10 11 12 13 14 1 C :s 0.0047 0.0000 -0.0096 0.0005 0.0413 -0.0312 -0.0000 2 C :s 0.0969 0.0000 -0.0447 -0.0894 0.7726 -0.2168 -0.0000 3 C :s 0.6626 0.0000 1.4852 -0.2099 -3.8438 0.3499 -0.0000 4 C :s 8.3123 -0.0000 -2.4524 -3.2598 -2.4780 -17.5113 0.0000 5 C :s -0.8173 -0.0000 -5.2597 -2.9080 5.4662 -1.6136 0.0000 6 C :pz 0.0424 -0.0000 0.1675 -0.1270 -0.4128 0.3663 0.0000 7 C :pz -1.0608 -0.0000 -0.5367 0.8149 0.6082 4.5299 -0.0000 8 C :pz 10.8577 0.0000 0.7089 -4.2551 -6.9361 -31.0505 0.0000 9 C :pz -0.1727 0.0000 -2.4377 -1.3920 -1.2906 -1.3119 -0.0000 10 C :dxx 0.0051 -0.2034 0.0275 -0.0148 0.0704 -0.0162 0.0856 11 C :dyy 0.0051 0.2034 0.0275 -0.0148 0.0704 -0.0162 -0.0856 12 C :dzz -0.0112 -0.0000 -0.0924 0.0013 0.0473 0.0305 0.0000 13 C :dxx -0.0506 1.0529 0.0896 0.0689 -0.7629 0.2006 -0.5053 14 C :dyy -0.0506 -1.0529 0.0896 0.0689 -0.7629 0.2006 0.5053 15 C :dzz 0.6697 0.0000 0.4348 -0.0836 -1.2012 -0.9597 -0.0000 16 C :dxx 0.6510 -0.6498 1.1647 -0.6783 -2.2131 -0.6029 0.3730 17 C :dyy 0.6510 0.6498 1.1647 -0.6783 -2.2131 -0.6029 -0.3730 18 C :dzz 1.9290 0.0000 -0.6402 -0.0504 -3.7132 -4.6723 0.0000 19 C :fxxz -0.0344 0.0007 -0.0120 0.0195 0.0129 0.0940 0.0070 20 C :fyyz -0.0344 -0.0007 -0.0120 0.0195 0.0129 0.0940 -0.0070 21 C :fzzz 0.0017 -0.0000 -0.0226 0.0191 -0.0389 0.0001 -0.0000 22 C :fxxz -0.7353 -0.0165 -0.1597 0.3696 0.3868 2.3255 -0.0218 23 C :fyyz -0.7353 0.0165 -0.1597 0.3696 0.3868 2.3255 0.0218 24 C :fzzz -0.5802 -0.0000 -0.3782 0.4300 0.1930 1.7963 -0.0000 25 C :g500 0.0042 -0.0978 0.0157 -0.0063 0.0177 -0.0034 0.0435 26 C :g500 0.0085 -0.0000 0.0314 -0.0126 0.0355 -0.0068 0.0000 27 C :g500 -0.0211 -0.0996 -0.0117 -0.0129 0.0556 0.0455 0.0559 28 C :g500 0.0042 0.0978 0.0157 -0.0063 0.0177 -0.0034 -0.0435 29 C :g500 -0.0211 0.0996 -0.0117 -0.0129 0.0556 0.0455 -0.0559 30 C :g500 -0.0116 -0.0000 -0.0464 0.0054 0.0091 -0.0149 0.0000 31 O :s 0.0214 -0.0000 0.0413 0.1321 0.0095 -0.0083 -0.0000 32 O :s 0.0232 -0.0000 -0.1625 0.2411 -0.0269 -0.0479 -0.0000 33 O :s 0.0420 -0.0000 -0.5008 -1.7558 -0.1467 -0.0271 -0.0000 34 O :s -2.1248 0.0000 0.7674 -3.0498 1.2073 4.8449 0.0000 35 O :s -9.5345 -0.0000 7.3580 17.8075 11.3361 24.0365 -0.0000 36 O :pz -0.2315 -0.0000 0.1001 -0.1532 0.0433 -0.5347 0.0000 37 O :pz -0.2125 0.0000 0.3987 -0.0977 0.5111 1.0318 0.0000 38 O :pz 2.5622 -0.0000 -2.4430 0.3084 -3.8686 -8.4804 -0.0000 39 O :pz 4.8762 0.0000 0.5841 -3.5615 -2.6328 -5.6701 -0.0000 40 O :dxx -0.0028 -0.0038 -0.0187 -0.0527 -0.0068 -0.0052 -0.0382 41 O :dyy -0.0028 0.0038 -0.0187 -0.0527 -0.0068 -0.0052 0.0382 42 O :dzz -0.0209 -0.0000 -0.0139 -0.0524 0.0063 0.0273 0.0000 43 O :dxx -0.0119 -0.0008 -0.0358 -0.1195 -0.0160 -0.0081 0.1110 44 O :dyy -0.0119 0.0008 -0.0358 -0.1195 -0.0160 -0.0081 -0.1110 45 O :dzz 0.0423 0.0000 -0.0255 -0.1664 0.0384 0.0793 -0.0000 46 O :dxx -0.0274 -0.0139 -0.4088 -1.8098 -0.1952 0.0775 -0.5803 47 O :dyy -0.0274 0.0139 -0.4088 -1.8098 -0.1952 0.0775 0.5803 48 O :dzz -0.6503 0.0000 -0.5232 -1.5961 0.0808 0.6328 0.0000 49 O :fxxz -0.0016 0.0005 0.0109 -0.0024 0.0154 0.0230 -0.0001 50 O :fyyz -0.0016 -0.0005 0.0109 -0.0024 0.0154 0.0230 0.0001 52 O :fxxz -0.1267 -0.0015 0.1811 -0.0307 0.3081 0.5572 0.0194 53 O :fyyz -0.1267 0.0015 0.1811 -0.0307 0.3081 0.5572 -0.0194 54 O :fzzz -0.0523 0.0000 0.2145 -0.0551 0.2670 0.5221 0.0000 55 O :g500 0.0023 -0.0010 -0.0064 -0.0195 -0.0039 -0.0058 -0.0061 56 O :g500 0.0047 -0.0000 -0.0128 -0.0389 -0.0077 -0.0116 0.0000 57 O :g500 -0.0100 -0.0007 -0.0099 -0.0343 0.0041 0.0183 -0.0108 58 O :g500 0.0023 0.0010 -0.0064 -0.0195 -0.0039 -0.0058 0.0061 59 O :g500 -0.0100 0.0007 -0.0099 -0.0343 0.0041 0.0183 0.0108 60 O :g500 -0.0161 0.0000 -0.0024 -0.0168 0.0091 0.0211 0.0000 Orbital 15 1 C :s -0.0259 2 C :s -0.4884 3 C :s 2.3262 4 C :s 0.1708 5 C :s -1.3146 6 C :pz -1.1509 7 C :pz -0.6025 8 C :pz 5.3973 9 C :pz -0.5592 10 C :dxx 0.0232 11 C :dyy 0.0232 12 C :dzz -0.0375 15 C :dzz 0.8620 16 C :dxx 0.9735 17 C :dyy 0.9735 18 C :dzz -0.2219 19 C :fxxz -0.0293 20 C :fyyz -0.0293 21 C :fzzz -0.0291 22 C :fxxz -0.5187 23 C :fyyz -0.5187 24 C :fzzz -0.7325 25 C :g500 0.0179 26 C :g500 0.0359 28 C :g500 0.0179 30 C :g500 -0.0539 32 O :s 0.2870 33 O :s 0.6962 34 O :s 1.0514 35 O :s -4.4011 36 O :pz -0.4148 37 O :pz 0.5352 38 O :pz -2.2029 39 O :pz 2.8995 40 O :dxx 0.0206 41 O :dyy 0.0206 42 O :dzz -0.0219 43 O :dxx 0.0413 44 O :dyy 0.0413 45 O :dzz 0.1483 46 O :dxx 0.7837 47 O :dyy 0.7837 48 O :dzz -0.5896 49 O :fxxz 0.0181 50 O :fyyz 0.0181 52 O :fxxz 0.2302 53 O :fyyz 0.2302 54 O :fzzz 0.3936 56 O :g500 0.0167 60 O :g500 -0.0107 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5036 -0.4207 0.6352 0.2995 -0.2135 1.1813 0.1538 2 C :px -0.0106 -0.3515 -0.9927 -0.1931 -0.0877 2.8838 1.2432 3 C :px -0.0893 1.4789 4.6916 -0.2461 -0.9336 -12.8714 -0.4697 4 C :px -0.0842 -1.2908 -1.4325 -1.6026 -0.7279 0.9954 1.0503 5 C :dxz 0.0177 0.0030 -0.0287 -0.0135 -0.3411 -0.0237 -0.0274 6 C :dxz 0.0236 0.0201 0.1870 -0.2236 1.5787 0.0707 0.7015 7 C :dxz 0.0244 -0.0860 -0.0058 -0.9259 -2.4562 -0.5915 2.0823 8 C :fxxx -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203 9 C :fxyy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203 10 C :fxzz 0.0059 -0.0090 -0.0213 -0.0178 -0.0169 0.0550 0.0859 11 C :fxxx 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068 12 C :fxyy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068 13 C :fxzz 0.0070 -0.1851 -0.4548 -0.2295 -0.2469 1.2650 1.0358 14 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081 15 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081 16 C :g500 0.0023 -0.0032 -0.0123 -0.0143 -0.1933 -0.0260 0.0654 17 O :px 0.8026 0.4181 -0.1638 -0.6041 0.3645 0.0524 -0.3121 18 O :px -0.0126 0.1332 -0.1085 0.9195 -0.7933 -0.1793 -0.5068 19 O :px 0.0092 -0.4596 0.3813 -3.2413 3.5351 0.8451 0.5141 20 O :px -0.0430 0.6159 -0.5398 3.2237 1.4333 0.6237 -2.7691 21 O :dxz -0.0051 0.0007 -0.0026 -0.0112 -0.0089 -0.0164 0.0770 22 O :dxz -0.0192 0.0092 -0.0265 0.0574 0.0465 0.0126 -0.1650 23 O :dxz -0.0249 -0.0616 0.0275 -0.5677 -0.5221 -0.2828 2.8289 24 O :fxxx 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159 25 O :fxyy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159 26 O :fxzz 0.0021 0.0017 -0.0010 0.0120 -0.0114 0.0009 -0.0067 27 O :fxxx -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296 28 O :fxyy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296 29 O :fxzz 0.0015 0.0675 -0.0598 0.4791 -0.2456 -0.0161 -0.5495 30 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188 31 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188 32 O :g500 -0.0007 -0.0009 0.0017 -0.0104 -0.0119 -0.0094 0.0475 Orbital 8 9 10 11 1 C :px -0.0000 -0.1959 -0.0230 -0.9726 2 C :px 0.0000 0.0444 -0.1024 2.6502 3 C :px 0.0000 0.1162 0.3405 -11.9728 4 C :px -0.0000 0.0315 0.4439 1.2018 5 C :dxz -0.0000 0.7264 0.3813 -0.1854 6 C :dxz 0.0000 -4.4361 -2.2575 1.1645 7 C :dxz 0.0000 1.3932 0.7280 -0.2834 8 C :fxxx 0.0235 0.0102 0.0078 0.0955 9 C :fxyy -0.0704 0.0102 0.0078 0.0955 10 C :fxzz 0.0000 0.0154 -0.0600 0.1153 11 C :fxxx -0.2137 0.0630 -0.2480 1.7267 12 C :fxyy 0.6411 0.0630 -0.2480 1.7267 13 C :fxzz 0.0000 0.3508 0.6680 1.7344 14 C :g500 -0.0021 0.3660 0.1900 -0.0888 15 C :g500 0.0064 0.3660 0.1900 -0.0888 16 C :g500 -0.0000 0.4224 0.2212 -0.0816 17 O :px -0.0000 0.5936 -0.2095 -0.0934 18 O :px 0.0000 3.0535 -2.3127 -0.6233 19 O :px -0.0000 -11.5829 7.5686 1.9111 20 O :px 0.0000 0.4465 -1.0931 0.0449 21 O :dxz 0.0000 0.0086 -0.0284 -0.0040 22 O :dxz -0.0000 0.0725 0.1469 -0.0061 23 O :dxz 0.0000 0.0428 -0.4898 0.1479 24 O :fxxx 0.0005 0.0488 -0.0349 -0.0088 25 O :fxyy -0.0015 0.0488 -0.0349 -0.0088 26 O :fxzz 0.0000 0.0395 -0.0302 -0.0074 27 O :fxxx -0.0076 1.2923 -0.9390 -0.2446 28 O :fxyy 0.0228 1.2923 -0.9390 -0.2446 29 O :fxzz 0.0000 1.2749 -1.0240 -0.3208 30 O :g500 -0.0013 0.0128 0.0104 0.0001 31 O :g500 0.0040 0.0128 0.0104 0.0001 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5036 -0.4207 0.6352 0.2995 -0.2135 1.1813 0.1538 2 C :py -0.0106 -0.3515 -0.9927 -0.1931 -0.0877 2.8838 1.2432 3 C :py -0.0893 1.4789 4.6916 -0.2461 -0.9336 -12.8714 -0.4697 4 C :py -0.0842 -1.2908 -1.4325 -1.6026 -0.7279 0.9954 1.0503 5 C :dyz 0.0177 0.0030 -0.0287 -0.0135 -0.3411 -0.0237 -0.0274 6 C :dyz 0.0236 0.0201 0.1870 -0.2236 1.5787 0.0707 0.7015 7 C :dyz 0.0244 -0.0860 -0.0058 -0.9259 -2.4562 -0.5915 2.0823 8 C :fxxy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203 9 C :fyyy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203 10 C :fyzz 0.0059 -0.0090 -0.0213 -0.0178 -0.0169 0.0550 0.0859 11 C :fxxy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068 12 C :fyyy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068 13 C :fyzz 0.0070 -0.1851 -0.4548 -0.2295 -0.2469 1.2650 1.0358 14 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081 15 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081 16 C :g500 0.0023 -0.0032 -0.0123 -0.0143 -0.1933 -0.0260 0.0654 17 O :py 0.8026 0.4181 -0.1638 -0.6041 0.3645 0.0524 -0.3121 18 O :py -0.0126 0.1332 -0.1085 0.9195 -0.7933 -0.1793 -0.5068 19 O :py 0.0092 -0.4596 0.3813 -3.2413 3.5351 0.8451 0.5141 20 O :py -0.0430 0.6159 -0.5398 3.2237 1.4333 0.6237 -2.7691 21 O :dyz -0.0051 0.0007 -0.0026 -0.0112 -0.0089 -0.0164 0.0770 22 O :dyz -0.0192 0.0092 -0.0265 0.0574 0.0465 0.0126 -0.1650 23 O :dyz -0.0249 -0.0616 0.0275 -0.5677 -0.5221 -0.2828 2.8289 24 O :fxxy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159 25 O :fyyy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159 26 O :fyzz 0.0021 0.0017 -0.0010 0.0120 -0.0114 0.0009 -0.0067 27 O :fxxy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296 28 O :fyyy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296 29 O :fyzz 0.0015 0.0675 -0.0598 0.4791 -0.2456 -0.0161 -0.5495 30 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188 31 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188 32 O :g500 -0.0007 -0.0009 0.0017 -0.0104 -0.0119 -0.0094 0.0475 Orbital 8 9 10 11 1 C :py -0.0000 -0.1959 -0.0230 -0.9726 2 C :py 0.0000 0.0444 -0.1024 2.6502 3 C :py 0.0000 0.1162 0.3405 -11.9728 4 C :py -0.0000 0.0315 0.4439 1.2018 5 C :dyz -0.0000 0.7264 0.3813 -0.1854 6 C :dyz 0.0000 -4.4361 -2.2575 1.1645 7 C :dyz 0.0000 1.3932 0.7280 -0.2834 8 C :fxxy -0.0704 0.0102 0.0078 0.0955 9 C :fyyy 0.0235 0.0102 0.0078 0.0955 10 C :fyzz 0.0000 0.0154 -0.0600 0.1153 11 C :fxxy 0.6411 0.0630 -0.2480 1.7267 12 C :fyyy -0.2137 0.0630 -0.2480 1.7267 13 C :fyzz 0.0000 0.3508 0.6680 1.7344 14 C :g500 0.0064 0.3660 0.1900 -0.0888 15 C :g500 -0.0021 0.3660 0.1900 -0.0888 16 C :g500 -0.0000 0.4224 0.2212 -0.0816 17 O :py -0.0000 0.5936 -0.2095 -0.0934 18 O :py 0.0000 3.0535 -2.3127 -0.6233 19 O :py -0.0000 -11.5829 7.5686 1.9111 20 O :py 0.0000 0.4465 -1.0931 0.0449 21 O :dyz 0.0000 0.0086 -0.0284 -0.0040 22 O :dyz -0.0000 0.0725 0.1469 -0.0061 23 O :dyz 0.0000 0.0428 -0.4898 0.1479 24 O :fxxy -0.0015 0.0488 -0.0349 -0.0088 25 O :fyyy 0.0005 0.0488 -0.0349 -0.0088 26 O :fyzz 0.0000 0.0395 -0.0302 -0.0074 27 O :fxxy 0.0228 1.2923 -0.9390 -0.2446 28 O :fyyy -0.0076 1.2923 -0.9390 -0.2446 29 O :fyzz 0.0000 1.2749 -1.0240 -0.3208 30 O :g500 0.0040 0.0128 0.0104 0.0001 31 O :g500 -0.0013 0.0128 0.0104 0.0001 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4068 -0.1713 1.1594 -0.1201 2.6715 0.1769 -0.3306 2 C :dxy 2.1057 1.0107 -6.9566 0.7678 -12.2162 -0.4328 2.0721 3 C :dxy -1.2996 -0.7461 1.1032 0.3642 1.0863 -0.0921 0.1991 4 C :fxyz 0.0015 -0.0140 -0.0146 -0.0996 0.0378 -0.1221 0.0329 5 C :fxyz -0.0329 0.0435 0.0724 1.4872 -0.0819 0.3517 0.8884 6 C :g500 -0.1956 -0.0869 0.5962 -0.0626 1.2813 0.1073 -0.1578 7 C :g500 -0.1956 -0.0869 0.5962 -0.0626 1.2813 0.1073 -0.1578 8 C :g500 -0.1991 -0.1119 0.6004 0.0136 1.3197 -0.0210 -0.0239 9 O :dxy -0.0075 0.0763 0.0175 -0.0092 0.0095 -0.0071 0.0104 10 O :dxy -0.0016 -0.2219 -0.1083 0.0461 0.0690 -0.7982 0.5119 11 O :dxy -0.0279 1.1607 0.2417 -1.2014 -0.0043 0.3801 -1.3345 12 O :fxyz 0.0010 0.0002 0.0029 -0.0194 -0.0012 -0.0381 -0.0940 13 O :fxyz -0.0030 -0.0387 0.0420 0.1844 -0.0235 0.5512 1.3943 14 O :g500 -0.0020 0.0123 0.0051 0.0040 0.0075 -0.0266 0.0217 15 O :g500 -0.0020 0.0123 0.0051 0.0040 0.0075 -0.0266 0.0217 16 O :g500 -0.0014 0.0216 0.0042 -0.0204 0.0074 -0.0055 -0.0053 Orbital 8 9 10 1 C :dxy -0.0000 -0.2438 -0.3660 2 C :dxy -0.0000 1.4596 2.7182 3 C :dxy -0.0000 0.1454 -0.0837 4 C :fxyz -0.0000 -0.6652 0.9275 5 C :fxyz 0.0000 1.1015 0.2662 6 C :g500 -0.2879 -0.2191 -0.3361 7 C :g500 0.2879 -0.2191 -0.3361 8 C :g500 -0.0000 0.6484 0.3573 9 O :dxy -0.0000 -0.0628 -0.1516 10 O :dxy 0.0000 0.0426 0.1427 11 O :dxy -0.0000 -0.8016 -0.4231 12 O :fxyz 0.0000 0.0039 -0.0822 13 O :fxyz -0.0000 0.7074 0.9317 14 O :g500 -0.0084 -0.0320 -0.0880 15 O :g500 0.0084 -0.0320 -0.0880 16 O :g500 -0.0000 -0.1474 -0.0313 Total CPU time used in SIRIUS : 2.42 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 20:38:32 2020 Host name : nazare050.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 : -113.1976836264472581 Iter. 1: Coupled cluster CC2 energy : -113.1974548049334430 Iter. 2: Coupled cluster CC2 energy : -113.2017985343718181 Iter. 3: Coupled cluster CC2 energy : -113.2027433815121640 Iter. 4: Coupled cluster CC2 energy : -113.2026210278973366 Iter. 5: Coupled cluster CC2 energy : -113.2026080479213448 Iter. 6: Coupled cluster CC2 energy : -113.2026124755493157 Iter. 7: Coupled cluster CC2 energy : -113.2026128009452322 Iter. 8: Coupled cluster CC2 energy : -113.2026126400104857 Iter. 9: Coupled cluster CC2 energy : -113.2026126406010320 CC2 energy converged to within 0.10D-07 is -113.202612640601 Final 2-norm of the CC vector function: 1.11618197D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7589252465 Total MP2 energy: -113.1976836264 Total CC2 energy: -113.2026126406 +--------------------------------------------+ ! 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.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4687863871 12.7563264913 2 0.4908556296 13.3568611296 3 0.5060965429 13.7715874757 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.733826253519780 @@ 1 2 -112.711757010965840 @@ 1 3 -112.696516097720021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9040 % Double Excitation Contribution : 4.0960 % ||T1||/||T2|| : 4.8388 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 | | 0.956239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065333 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.054167 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.041283 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.042425 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.068083 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.042425 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.068083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8504 % Double Excitation Contribution : 3.1496 % ||T1||/||T2|| : 5.5453 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 | | -0.610463 | | 2 2 | 2 1 | 277 | | 0.309278 | | 3 3 | 1 1 | 307 | | 0.610461 | | 3 3 | 2 1 | 308 | | -0.309286 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.044264 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.036247 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.044262 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.036248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8781 % Double Excitation Contribution : 3.1219 % ||T1||/||T2|| : 5.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.956928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.048971 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.074535 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.041906 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.047322 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.047322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035338 -------------------------- 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.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4187776574 11.3955197329 2 0.4395491894 11.9607418717 3 0.4515880605 12.2883362200 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.783834983243651 @@ 1 2 -112.763063451210911 @@ 1 3 -112.751024580058683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2186 % Double Excitation Contribution (+/-): 0.3266 % / 0.4548 % ||T1||/||T2|| : 11.2686 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 | | 0.577175 | | 2 2 | 2 1 | 277 | | -0.332280 | | 3 3 | 1 1 | 307 | | 0.577171 | | 3 3 | 2 1 | 308 | | -0.332280 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.027389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0541 % Double Excitation Contribution (+/-): 0.2819 % / 0.6641 % ||T1||/||T2|| : 10.2330 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 | | 0.884751 | | 1 1 | 2 5 | 222 | | 0.383511 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.027092 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.027092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1229 % Double Excitation Contribution (+/-): 0.2069 % / 0.6703 % ||T1||/||T2|| : 10.6305 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 | | -0.601438 | | 2 2 | 2 1 | 277 | | 0.324802 | | 3 3 | 1 1 | 307 | | 0.601470 | | 3 3 | 2 1 | 308 | | -0.324821 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.033679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018731 ******************************************************************************* -------------------------- 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.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3650121623 9.9324861901 2 0.5265247988 14.3274685949 3 0.5656359340 15.3917367223 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.837600478282837 @@ 2 2 -112.676087841849039 @@ 2 3 -112.636976706626228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3609 % Double Excitation Contribution : 3.6391 % ||T1||/||T2|| : 5.1458 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 | | 0.892774 | | 2 1 | 2 5 | 126 | | -0.338208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.047254 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.039621 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.042736 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.038812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3340 % Double Excitation Contribution : 3.6660 % ||T1||/||T2|| : 5.1262 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 | | 0.369430 | | 2 1 | 2 5 | 126 | | 0.874142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040572 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.048062 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058254 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.068683 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.039721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2300 % Double Excitation Contribution : 5.7700 % ||T1||/||T2|| : 4.0412 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 | | -0.851823 | | 2 1 | 2 4 | 95 | | 0.346764 | | 2 1 | 2 5 | 126 | | -0.235402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.075855 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.089784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048042 ******************************************************************************* -------------------------- 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.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2761335486 7.5139760843 2 0.5106020321 13.8941880739 3 0.5164490371 14.0532931740 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.926479091997123 @@ 2 2 -112.692010608499459 @@ 2 3 -112.686163603478647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3599 % Double Excitation Contribution (+/-): 0.1628 % / 0.4773 % ||T1||/||T2|| : 12.4591 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 | | 0.852349 | | 2 1 | 2 5 | 126 | | -0.477875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.016602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.3442 % / 0.8548 % ||T1||/||T2|| : 9.0776 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 | | 0.485221 | | 2 1 | 2 4 | 95 | | -0.226857 | | 2 1 | 1 5 | 125 | | 0.397948 | | 2 1 | 2 5 | 126 | | 0.705439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.025557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4959 % Double Excitation Contribution (+/-): 0.4063 % / 1.0978 % ||T1||/||T2|| : 8.0923 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 | | -0.706716 | | 2 1 | 2 4 | 95 | | 0.394590 | | 2 1 | 1 5 | 125 | | 0.274595 | | 2 1 | 2 5 | 126 | | 0.465605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024528 ******************************************************************************* -------------------------- 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.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3650121623 9.9324861901 2 0.5265247988 14.3274685949 3 0.5656359340 15.3917367223 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.837600478282837 @@ 3 2 -112.676087841848954 @@ 3 3 -112.636976706626214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3609 % Double Excitation Contribution : 3.6391 % ||T1||/||T2|| : 5.1458 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 | | 0.892774 | | 3 1 | 2 5 | 126 | | -0.338208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.047254 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.039621 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.042736 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.038812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3340 % Double Excitation Contribution : 3.6660 % ||T1||/||T2|| : 5.1262 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 | | 0.369430 | | 3 1 | 2 5 | 126 | | 0.874142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040572 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.048062 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058254 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.068683 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.039721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2300 % Double Excitation Contribution : 5.7700 % ||T1||/||T2|| : 4.0412 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 | | -0.851823 | | 3 1 | 2 4 | 95 | | 0.346764 | | 3 1 | 2 5 | 126 | | -0.235402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.089784 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.075855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048042 ******************************************************************************* -------------------------- 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.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2761335486 7.5139760843 2 0.5106020321 13.8941880739 3 0.5164490371 14.0532931740 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.926479091997123 @@ 3 2 -112.692010608499402 @@ 3 3 -112.686163603478605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3599 % Double Excitation Contribution (+/-): 0.1628 % / 0.4773 % ||T1||/||T2|| : 12.4591 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 | | 0.852349 | | 3 1 | 2 5 | 126 | | -0.477875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.016602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.3442 % / 0.8548 % ||T1||/||T2|| : 9.0776 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 | | 0.485221 | | 3 1 | 2 4 | 95 | | -0.226857 | | 3 1 | 1 5 | 125 | | 0.397948 | | 3 1 | 2 5 | 126 | | 0.705439 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.025557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4959 % Double Excitation Contribution (+/-): 0.4063 % / 1.0978 % ||T1||/||T2|| : 8.0923 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 | | -0.706716 | | 3 1 | 2 4 | 95 | | 0.394590 | | 3 1 | 1 5 | 125 | | 0.274595 | | 3 1 | 2 5 | 126 | | 0.465605 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.026844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4801126709 13.0645303531 2 0.4908552644 13.3568511903 3 0.6888975419 18.7458556927 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.722499969658656 @@ 4 2 -112.711757376229826 @@ 4 3 -112.513715098745251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8173 % Double Excitation Contribution : 3.1827 % ||T1||/||T2|| : 5.5154 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 | | -0.604780 | | 2 3 | 2 1 | 113 | | 0.314169 | | 3 2 | 1 1 | 81 | | 0.604784 | | 3 2 | 2 1 | 82 | | -0.314171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.039126 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.039126 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.039126 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.039126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3111 % Double Excitation Contribution : 3.6889 % ||T1||/||T2|| : 5.1096 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 | | 0.608756 | | 2 3 | 2 1 | 113 | | -0.308429 | | 3 2 | 1 1 | 81 | | 0.608759 | | 3 2 | 2 1 | 82 | | -0.308430 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.041601 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.041600 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.046681 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.046682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4178 % Double Excitation Contribution : 4.5822 % ||T1||/||T2|| : 4.5633 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 | | 0.306053 | | 2 3 | 2 1 | 113 | | 0.609139 | | 3 2 | 1 1 | 81 | | 0.306065 | | 3 2 | 2 1 | 82 | | 0.609162 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.051716 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.047409 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.047409 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.051716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042812 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4515885775 12.2883502865 2 0.4794860739 13.0474797802 3 0.6851497384 18.6438727739 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.751024063124717 @@ 4 2 -112.723126566701310 @@ 4 3 -112.517462902165235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1229 % Double Excitation Contribution (+/-): 0.2069 % / 0.6703 % ||T1||/||T2|| : 10.6306 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 | | 0.601453 | | 2 3 | 2 1 | 113 | | -0.324813 | | 3 2 | 1 1 | 81 | | 0.601453 | | 3 2 | 2 1 | 82 | | -0.324815 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.004008 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003966 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.004228 | | 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | 0.003938 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005450 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006361 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.004334 | | 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | -0.003938 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.006361 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005450 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.004334 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003966 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.004228 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004008 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.005335 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.005154 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004363 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005620 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004259 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004420 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.003967 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.007196 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005803 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004138 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.004779 | | 4 1 1 1 | 4 27 5 4 | 68 192 | (+) 78266 | -0.004476 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015590 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.005435 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010199 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010676 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006238 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | 0.005967 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009768 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006219 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.006382 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008998 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007516 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.005611 | | 4 1 1 1 | 4 35 2 4 | 20 200 | (-) 79354 | 0.004042 | | 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.003860 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004180 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004245 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.003818 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.007196 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005803 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004138 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.004779 | | 4 1 1 1 | 7 46 1 5 | 7 266 | (+) 88713 | -0.004476 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015591 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.005435 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010676 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.004613 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.004710 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004174 | | 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | -0.003942 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010199 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.006239 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (-) 89770 | 0.004043 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004178 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004179 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004245 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.003818 | | 3 1 2 1 | 10 44 1 4 | 90 209 | (-) 80702 | 0.003925 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.005334 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.005153 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004363 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005620 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004259 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018088 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.004977 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013115 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.004697 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008997 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007516 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.005611 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.018087 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.004977 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013116 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.004697 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004613 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | 0.004710 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004174 | | 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | -0.003942 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004178 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.004420 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.003967 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009768 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006219 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.006382 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | -0.003860 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.005967 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (-) 91118 | 0.003925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.003746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8992 % Double Excitation Contribution (+/-): 0.2412 % / 0.8596 % ||T1||/||T2|| : 9.4784 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 | | -0.611786 | | 2 3 | 2 1 | 113 | | 0.316188 | | 3 2 | 1 1 | 81 | | 0.611799 | | 3 2 | 2 1 | 82 | | -0.316193 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.022329 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.022331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5346 % Double Excitation Contribution (+/-): 0.3975 % / 1.0679 % ||T1||/||T2|| : 8.2001 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 | | 0.322719 | | 2 3 | 2 1 | 113 | | 0.613081 | | 3 2 | 1 1 | 81 | | 0.322753 | | 3 2 | 2 1 | 82 | | 0.613129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.025289 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.025284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024210 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 : -113.2026126406010320 Iter. 1: Coupled cluster CCSD energy : -113.1957904220040660 Iter. 2: Coupled cluster CCSD energy : -113.2027729181645128 Iter. 3: Coupled cluster CCSD energy : -113.2038275259804578 Iter. 4: Coupled cluster CCSD energy : -113.2037952039690794 Iter. 5: Coupled cluster CCSD energy : -113.2038139471402474 Iter. 6: Coupled cluster CCSD energy : -113.2038083306128726 Iter. 7: Coupled cluster CCSD energy : -113.2038071879146202 Iter. 8: Coupled cluster CCSD energy : -113.2038066771913378 Iter. 9: Coupled cluster CCSD energy : -113.2038065380355363 Iter. 10: Coupled cluster CCSD energy : -113.2038065156138771 Iter. 11: Coupled cluster CCSD energy : -113.2038064994363964 Iter. 12: Coupled cluster CCSD energy : -113.2038064972574887 CCSD energy converged to within 0.10D-07 is -113.203806497257 Final 2-norm of the CC vector function: 6.95210722D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7589252465 Total RSTAR energy: -113.2026126406 Total CCSD energy: -113.2038064973 +--------------------------------------------+ ! 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 0.4684898584 12.7482575357 2 0.4774333463 12.9916222216 3 0.5038747590 13.7111296613 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.735316638846982 @@ 1 2 -112.726373150928282 @@ 1 3 -112.699931738240508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2025 % Double Excitation Contribution : 5.7975 % ||T1||/||T2|| : 4.0310 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 | | 0.947849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065652 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063105 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.051620 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.051120 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.080743 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.051120 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.080743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.194116 Printed all double excitations greater than 0.048156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6152 % Double Excitation Contribution : 5.3848 % ||T1||/||T2|| : 4.1918 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 | | -0.596906 | | 2 2 | 2 1 | 277 | | 0.315876 | | 3 3 | 1 1 | 307 | | 0.596906 | | 3 3 | 2 1 | 308 | | -0.315876 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.052219 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.055325 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.052219 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.055325 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.053476 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.053476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1928 % Double Excitation Contribution : 4.8072 % ||T1||/||T2|| : 4.4500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.948932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058633 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.086414 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.065366 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.054212 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.054212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043851 -------------------------- 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 0.4087236629 11.1219366268 2 0.4396703427 11.9640386215 3 0.4429815287 12.0541405752 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.795082834361722 @@ 1 2 -112.764136154536331 @@ 1 3 -112.760824968563028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0802 % Double Excitation Contribution (+/-): 0.3378 % / 0.5820 % ||T1||/||T2|| : 10.3786 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 | | 0.578279 | | 2 2 | 2 1 | 277 | | -0.333927 | | 3 3 | 1 1 | 307 | | 0.578279 | | 3 3 | 2 1 | 308 | | -0.333927 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.027222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7606 % Double Excitation Contribution (+/-): 0.2515 % / 0.9879 % ||T1||/||T2|| : 8.9265 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 | | 0.886290 | | 1 1 | 2 5 | 222 | | 0.384751 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.033508 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.033508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9505 % Double Excitation Contribution (+/-): 0.1686 % / 0.8810 % ||T1||/||T2|| : 9.7099 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 | | -0.597756 | | 2 2 | 2 1 | 277 | | 0.328143 | | 3 3 | 1 1 | 307 | | 0.597756 | | 3 3 | 2 1 | 308 | | -0.328143 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.035993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020489 ******************************************************************************* -------------------------- 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 0.3623452692 9.8599163374 2 0.5260112844 14.3134951588 3 0.5683485700 15.4655513043 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.841461228037204 @@ 2 2 -112.677795212850896 @@ 2 3 -112.635457927225701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7090 % Double Excitation Contribution : 5.2910 % ||T1||/||T2|| : 4.2308 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 | | 0.886493 | | 2 1 | 2 5 | 126 | | -0.337234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.072644 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.051737 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.049131 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.048170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.194637 Printed all double excitations greater than 0.046005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8941 % Double Excitation Contribution : 5.1059 % ||T1||/||T2|| : 4.3111 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 | | 0.356984 | | 2 1 | 2 5 | 126 | | 0.869540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.045697 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.059792 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.057756 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.086698 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5124 % Double Excitation Contribution : 7.4876 % ||T1||/||T2|| : 3.5150 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 | | -0.832782 | | 2 1 | 2 4 | 95 | | 0.362295 | | 2 1 | 2 5 | 126 | | -0.233527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.063659 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.076641 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.086593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.192367 Printed all double excitations greater than 0.054727 ******************************************************************************* -------------------------- 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 0.2746887825 7.4746619977 2 0.5100792094 13.8799613455 3 0.5173564375 14.0779847949 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.929117714796632 @@ 2 2 -112.693727287819101 @@ 2 3 -112.686450059737453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1465 % / 0.7284 % ||T1||/||T2|| : 10.6441 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 | | 0.849820 | | 2 1 | 2 5 | 126 | | -0.479511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.023050 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.020778 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019801 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.018965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5902 % Double Excitation Contribution (+/-): 0.2406 % / 1.1692 % ||T1||/||T2|| : 8.3624 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 | | 0.214738 | | 2 1 | 1 5 | 125 | | 0.470141 | | 2 1 | 2 5 | 126 | | 0.819555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.039776 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028619 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2812 % Double Excitation Contribution (+/-): 0.3265 % / 1.3923 % ||T1||/||T2|| : 7.5618 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 | | -0.823682 | | 2 1 | 2 4 | 95 | | 0.451026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.031873 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.026444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026221 ******************************************************************************* -------------------------- 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 0.3623452692 9.8599163374 2 0.5260112844 14.3134951588 3 0.5683485700 15.4655513043 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.841461228037218 @@ 3 2 -112.677795212851294 @@ 3 3 -112.635457927225730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7090 % Double Excitation Contribution : 5.2910 % ||T1||/||T2|| : 4.2308 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 | | 0.886493 | | 3 1 | 2 5 | 126 | | -0.337234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.072644 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.051737 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.049131 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.048170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.194637 Printed all double excitations greater than 0.046005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8941 % Double Excitation Contribution : 5.1059 % ||T1||/||T2|| : 4.3111 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 | | 0.356984 | | 3 1 | 2 5 | 126 | | 0.869540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.045697 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.059792 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.057756 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.086698 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5124 % Double Excitation Contribution : 7.4876 % ||T1||/||T2|| : 3.5150 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 | | -0.832782 | | 3 1 | 2 4 | 95 | | 0.362295 | | 3 1 | 2 5 | 126 | | -0.233527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.086593 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.076641 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.063659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.192367 Printed all double excitations greater than 0.054727 ******************************************************************************* -------------------------- 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 0.2746887825 7.4746619977 2 0.5100792094 13.8799613455 3 0.5173564375 14.0779847949 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.929117714796647 @@ 3 2 -112.693727287819456 @@ 3 3 -112.686450059737496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1465 % / 0.7284 % ||T1||/||T2|| : 10.6441 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 | | 0.849820 | | 3 1 | 2 5 | 126 | | -0.479511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.023050 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.020778 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019801 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.018965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5902 % Double Excitation Contribution (+/-): 0.2406 % / 1.1692 % ||T1||/||T2|| : 8.3624 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 | | 0.214738 | | 3 1 | 1 5 | 125 | | 0.470141 | | 3 1 | 2 5 | 126 | | 0.819555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.039776 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028619 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2812 % Double Excitation Contribution (+/-): 0.3265 % / 1.3923 % ||T1||/||T2|| : 7.5618 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 | | -0.823682 | | 3 1 | 2 4 | 95 | | 0.451026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026444 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.031873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026221 ******************************************************************************* -------------------------- 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 0.4723389141 12.8529956676 2 0.4774338399 12.9916356519 3 0.6853851354 18.6502782503 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.731467583203681 @@ 4 2 -112.726372657374625 @@ 4 3 -112.518421361888471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7992 % Double Excitation Contribution : 4.2008 % ||T1||/||T2|| : 4.7755 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 | | -0.597290 | | 2 3 | 2 1 | 113 | | 0.318685 | | 3 2 | 1 1 | 81 | | 0.597290 | | 3 2 | 2 1 | 82 | | -0.318685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.043565 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.043565 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.043565 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.043565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6092 % Double Excitation Contribution : 6.3908 % ||T1||/||T2|| : 3.8272 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 | | 0.593701 | | 2 3 | 2 1 | 113 | | -0.314235 | | 3 2 | 1 1 | 81 | | 0.593701 | | 3 2 | 2 1 | 82 | | -0.314235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.079234 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.053185 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.053185 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.055994 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.055994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193504 Printed all double excitations greater than 0.050560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1419 % Double Excitation Contribution : 5.8581 % ||T1||/||T2|| : 4.0088 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 | | 0.316691 | | 2 3 | 2 1 | 113 | | 0.596374 | | 3 2 | 1 1 | 81 | | 0.316688 | | 3 2 | 2 1 | 82 | | 0.596369 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.067747 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.052213 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.052214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.194054 Printed all double excitations greater than 0.048407 ******************************************************************************* -------------------------- 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 0.4429801818 12.0541039235 2 0.4662168012 12.6864045030 3 0.6816843105 18.5495736816 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.760826315490121 @@ 4 2 -112.737589696042335 @@ 4 3 -112.522122186805305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9504 % Double Excitation Contribution (+/-): 0.1685 % / 0.8810 % ||T1||/||T2|| : 9.7096 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 | | 0.597745 | | 2 3 | 2 1 | 113 | | -0.328167 | | 3 2 | 1 1 | 81 | | 0.597745 | | 3 2 | 2 1 | 82 | | -0.328167 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.020877 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.020877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2773 % Double Excitation Contribution (+/-): 0.1905 % / 1.5322 % ||T1||/||T2|| : 7.5531 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 | | -0.604987 | | 2 3 | 2 1 | 113 | | 0.321866 | | 3 2 | 1 1 | 81 | | 0.604987 | | 3 2 | 2 1 | 82 | | -0.321866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.040542 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.027327 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027327 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.027200 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.027200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2845 % Double Excitation Contribution (+/-): 0.2918 % / 1.4237 % ||T1||/||T2|| : 7.5692 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 | | 0.327168 | | 2 3 | 2 1 | 113 | | 0.609430 | | 3 2 | 1 1 | 81 | | 0.327185 | | 3 2 | 2 1 | 82 | | 0.609464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.029299 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.029299 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.026531 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.026529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026195 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 : -113.2038064972574887 Iter. 1: Coupled cluster CC3 energy : -113.2208524530015126 Iter. 2: Coupled cluster CC3 energy : -113.2201809493372480 Iter. 3: Coupled cluster CC3 energy : -113.2206346219384443 Iter. 4: Coupled cluster CC3 energy : -113.2207541620354334 Iter. 5: Coupled cluster CC3 energy : -113.2207392692212125 Iter. 6: Coupled cluster CC3 energy : -113.2207416730672378 Iter. 7: Coupled cluster CC3 energy : -113.2207420248029166 Iter. 8: Coupled cluster CC3 energy : -113.2207420149641308 CC3 energy converged to within 0.10D-07 is -113.220742014964 Final 2-norm of the CC vector function: 3.10736709D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7589252465 Total RSTAR energy: -113.2038064973 Total CC3 energy: -113.2207420150 +--------------------------------------------+ ! 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= 0.503875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4608981099 12.5416755503 2 0.4749231861 12.9233172883 3 0.4978655731 13.5476113952 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.759843905059597 @@ 1 2 -112.745818828823317 @@ 1 3 -112.722876441840540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6660 % Double Excitation Contribution : 7.3340 % ||T1||/||T2|| : 3.5546 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 | | 0.941760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077318 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068028 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.058721 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.093707 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.058721 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.093707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.192526 Printed all double excitations greater than 0.054163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2099 % Double Excitation Contribution : 6.7901 % ||T1||/||T2|| : 3.7050 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 | | -0.593897 | | 2 2 | 2 1 | 277 | | 0.310237 | | 3 3 | 1 1 | 307 | | 0.593897 | | 3 3 | 2 1 | 308 | | -0.310237 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.059533 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.061752 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.059533 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.061752 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.065703 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.065703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193091 Printed all double excitations greater than 0.052116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1083 % Double Excitation Contribution : 5.8917 % ||T1||/||T2|| : 3.9966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.946302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.064861 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.093045 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.066925 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063688 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194019 Printed all double excitations greater than 0.048546 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= 0.497866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460916 12.542153 2 0.474937 12.923684 3 0.497878 13.547947 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.722864107463863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6660 % Double Excitation Contribution : 7.3340 % ||T1||/||T2|| : 3.5546 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 | | 0.941762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077318 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068030 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.058721 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.093706 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.058721 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.093706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.192526 Printed all double excitations greater than 0.054163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2119 % Double Excitation Contribution : 6.7881 % ||T1||/||T2|| : 3.7056 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 | | -0.593902 | | 2 2 | 2 1 | 277 | | 0.310247 | | 3 3 | 1 1 | 307 | | 0.593902 | | 3 3 | 2 1 | 308 | | -0.310247 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.059521 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.061744 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.059521 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.061744 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.065694 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.065694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193093 Printed all double excitations greater than 0.052108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1083 % Double Excitation Contribution : 5.8917 % ||T1||/||T2|| : 3.9966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.946301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.064861 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.093045 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.066925 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063688 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194019 Printed all double excitations greater than 0.048546 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= 0.474937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461014 12.544835 2 0.474985 12.924987 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.745757469110103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6823 % Double Excitation Contribution : 7.3177 % ||T1||/||T2|| : 3.5589 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 | | 0.941837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077146 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067950 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.058665 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.093576 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.058665 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.093576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.192543 Printed all double excitations greater than 0.054103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2242 % Double Excitation Contribution : 6.7758 % ||T1||/||T2|| : 3.7092 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 | | -0.593934 | | 2 2 | 2 1 | 277 | | 0.310293 | | 3 3 | 1 1 | 307 | | 0.593934 | | 3 3 | 2 1 | 308 | | -0.310293 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.059447 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.061680 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.059447 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.061680 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.065606 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.065606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193105 Printed all double excitations greater than 0.052061 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461069 12.546324 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.759673074311507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6912 % Double Excitation Contribution : 7.3088 % ||T1||/||T2|| : 3.5612 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 | | 0.941872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077068 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067915 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.058625 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.093506 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | -0.058625 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.093506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.192553 Printed all double excitations greater than 0.054070 -------------------------- 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= 0.442982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4102337444 11.1630280346 2 0.4332223542 11.7885799281 3 0.4434317622 12.0663920519 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.810508270570480 @@ 1 2 -112.787519660777505 @@ 1 3 -112.777310252773049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8726 % Double Excitation Contribution (+/-): 0.4307 % / 0.6967 % ||T1||/||T2|| : 9.3648 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 | | 0.576029 | | 2 2 | 2 1 | 277 | | -0.329854 | | 3 3 | 1 1 | 307 | | 0.576029 | | 3 3 | 2 1 | 308 | | -0.329854 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.032782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4378 % Double Excitation Contribution (+/-): 0.3253 % / 1.2368 % ||T1||/||T2|| : 7.9381 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 | | 0.887873 | | 1 1 | 2 5 | 222 | | 0.359672 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038462 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7131 % Double Excitation Contribution (+/-): 0.1983 % / 1.0886 % ||T1||/||T2|| : 8.7582 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 | | -0.598864 | | 2 2 | 2 1 | 277 | | 0.324437 | | 3 3 | 1 1 | 307 | | 0.598864 | | 3 3 | 2 1 | 308 | | -0.324437 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.043096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022688 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= 0.443432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410234 11.163038 2 0.433222 11.788558 3 0.443432 12.066399 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.777309994773930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8726 % Double Excitation Contribution (+/-): 0.4307 % / 0.6967 % ||T1||/||T2|| : 9.3648 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 | | 0.576028 | | 2 2 | 2 1 | 277 | | -0.329854 | | 3 3 | 1 1 | 307 | | 0.576028 | | 3 3 | 2 1 | 308 | | -0.329854 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.032782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4378 % Double Excitation Contribution (+/-): 0.3253 % / 1.2368 % ||T1||/||T2|| : 7.9381 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 | | 0.887872 | | 1 1 | 2 5 | 222 | | 0.359670 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038461 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7131 % Double Excitation Contribution (+/-): 0.1983 % / 1.0886 % ||T1||/||T2|| : 8.7582 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 | | -0.598864 | | 2 2 | 2 1 | 277 | | 0.324437 | | 3 3 | 1 1 | 307 | | 0.598864 | | 3 3 | 2 1 | 308 | | -0.324437 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.043096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022688 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= 0.433222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410226 11.162822 2 0.433240 11.789054 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.787502252642440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8726 % Double Excitation Contribution (+/-): 0.4308 % / 0.6966 % ||T1||/||T2|| : 9.3650 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 | | 0.576048 | | 2 2 | 2 1 | 277 | | -0.329857 | | 3 3 | 1 1 | 307 | | 0.576048 | | 3 3 | 2 1 | 308 | | -0.329857 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.032783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4378 % Double Excitation Contribution (+/-): 0.3253 % / 1.2369 % ||T1||/||T2|| : 7.9380 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 | | 0.887900 | | 1 1 | 2 5 | 222 | | 0.359706 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038465 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024998 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410250 11.163472 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.810491940781915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8746 % Double Excitation Contribution (+/-): 0.4297 % / 0.6957 % ||T1||/||T2|| : 9.3733 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 | | 0.576058 | | 2 2 | 2 1 | 277 | | -0.329871 | | 3 3 | 1 1 | 307 | | 0.576058 | | 3 3 | 2 1 | 308 | | -0.329871 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.032719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021217 ******************************************************************************* -------------------------- 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= 0.568349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3580480588 9.7429832924 2 0.5196084201 14.1392643592 3 0.5627477108 15.3131441729 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.862693956209242 @@ 2 2 -112.701133594823148 @@ 2 3 -112.657994304127271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3246 % Double Excitation Contribution : 6.6754 % ||T1||/||T2|| : 3.7390 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 | | 0.885554 | | 2 1 | 2 5 | 126 | | -0.323738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.086513 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061868 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.053148 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058115 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4331 % Double Excitation Contribution : 6.5669 % ||T1||/||T2|| : 3.7720 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 | | 0.342171 | | 2 1 | 2 5 | 126 | | 0.866872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054235 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.068550 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.070237 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099991 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.058559 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.193322 Printed all double excitations greater than 0.051252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5231 % Double Excitation Contribution : 11.4769 % ||T1||/||T2|| : 2.7773 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 | | -0.810488 | | 2 1 | 2 4 | 95 | | 0.360631 | | 2 1 | 2 5 | 126 | | -0.232634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.085752 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.104195 | | 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.071007 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.112446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.188173 Printed all double excitations greater than 0.067755 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= 0.562748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358064 9.743429 2 0.519625 14.139705 3 0.562761 15.313517 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.657980610042742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3248 % Double Excitation Contribution : 6.6752 % ||T1||/||T2|| : 3.7391 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 | | 0.885544 | | 2 1 | 2 5 | 126 | | -0.323756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.086512 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061868 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.053147 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058113 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4332 % Double Excitation Contribution : 6.5668 % ||T1||/||T2|| : 3.7720 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 | | 0.342183 | | 2 1 | 2 5 | 126 | | 0.866866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054235 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.068552 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.070236 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099992 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.058560 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.193322 Printed all double excitations greater than 0.051252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5301 % Double Excitation Contribution : 11.4699 % ||T1||/||T2|| : 2.7782 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 | | -0.810517 | | 2 1 | 2 4 | 95 | | 0.360634 | | 2 1 | 2 5 | 126 | | -0.232685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.085699 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.104171 | | 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.070996 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.112387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.188181 Printed all double excitations greater than 0.067735 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= 0.519625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358203 9.747198 2 0.519773 14.143748 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= 0.519773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358203 9.747186 2 0.519773 14.143737 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.700969231777535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3449 % Double Excitation Contribution : 6.6551 % ||T1||/||T2|| : 3.7452 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 | | 0.885559 | | 2 1 | 2 5 | 126 | | -0.323930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.086345 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061737 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.053013 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.057918 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.193230 Printed all double excitations greater than 0.051595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4611 % Double Excitation Contribution : 6.5389 % ||T1||/||T2|| : 3.7806 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 | | 0.342428 | | 2 1 | 2 5 | 126 | | 0.866878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054063 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.068393 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.069937 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099732 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.058530 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051143 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358680 9.760191 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358679 9.760159 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.862062749894108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4097 % Double Excitation Contribution : 6.5903 % ||T1||/||T2|| : 3.7648 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 | | 0.885600 | | 2 1 | 2 5 | 126 | | -0.324455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.085772 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061301 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052603 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.057360 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.193297 Printed all double excitations greater than 0.051343 ******************************************************************************* -------------------------- 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= 0.517356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2722973619 7.4095881327 2 0.5042643898 13.7217320538 3 0.5151340773 14.0175112966 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.948444653110982 @@ 2 2 -112.716477625180474 @@ 2 3 -112.705607937680739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.1793 % / 0.9115 % ||T1||/||T2|| : 9.5224 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 | | 0.852930 | | 2 1 | 2 5 | 126 | | -0.473185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027963 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025275 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023188 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2070 % Double Excitation Contribution (+/-): 0.2892 % / 1.5038 % ||T1||/||T2|| : 7.4009 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 | | 0.475046 | | 2 1 | 2 5 | 126 | | 0.842400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.049993 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026969 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033495 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032750 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.027208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4987 % Double Excitation Contribution (+/-): 0.4965 % / 2.0047 % ||T1||/||T2|| : 6.2434 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 | | -0.835656 | | 2 1 | 2 4 | 95 | | 0.454717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.044046 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.035480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031631 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= 0.515134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272302 7.409706 2 0.504268 13.721820 3 0.515125 14.017255 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.705617348031424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.1793 % / 0.9115 % ||T1||/||T2|| : 9.5224 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 | | 0.852929 | | 2 1 | 2 5 | 126 | | -0.473187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027963 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025275 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023188 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2070 % Double Excitation Contribution (+/-): 0.2892 % / 1.5038 % ||T1||/||T2|| : 7.4009 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 | | 0.475035 | | 2 1 | 2 5 | 126 | | 0.842384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.049990 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026966 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033494 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032750 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.027209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4987 % Double Excitation Contribution (+/-): 0.4965 % / 2.0048 % ||T1||/||T2|| : 6.2434 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 | | -0.835641 | | 2 1 | 2 4 | 95 | | 0.454711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.044044 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.035479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031631 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= 0.504268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272324 7.410304 2 0.504304 13.722806 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.716438148151965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.1793 % / 0.9115 % ||T1||/||T2|| : 9.5226 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 | | 0.852917 | | 2 1 | 2 5 | 126 | | -0.473207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027962 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025273 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023186 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.2889 % / 1.5027 % ||T1||/||T2|| : 7.4038 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 | | 0.475050 | | 2 1 | 2 5 | 126 | | 0.842379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.049971 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026953 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033473 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032736 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.027195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272925 7.426667 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272924 7.426641 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.947817979823583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9224 % Double Excitation Contribution (+/-): 0.1776 % / 0.9000 % ||T1||/||T2|| : 9.5810 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 | | 0.852760 | | 2 1 | 2 5 | 126 | | -0.473558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027695 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.025000 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022907 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020762 ******************************************************************************* -------------------------- 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= 0.568349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3580480588 9.7429832924 2 0.5196084201 14.1392643592 3 0.5627477108 15.3131441729 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.862693956209213 @@ 3 2 -112.701133594823133 @@ 3 3 -112.657994304127243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3246 % Double Excitation Contribution : 6.6754 % ||T1||/||T2|| : 3.7390 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 | | 0.885554 | | 3 1 | 2 5 | 126 | | -0.323738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.053148 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.086513 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061868 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058115 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4331 % Double Excitation Contribution : 6.5669 % ||T1||/||T2|| : 3.7720 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 | | 0.342171 | | 3 1 | 2 5 | 126 | | 0.866872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054235 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051524 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.068550 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.070237 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099991 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.058559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.193322 Printed all double excitations greater than 0.051252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5231 % Double Excitation Contribution : 11.4769 % ||T1||/||T2|| : 2.7773 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 | | -0.810488 | | 3 1 | 2 4 | 95 | | 0.360631 | | 3 1 | 2 5 | 126 | | -0.232634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.112446 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.104195 | | 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.071007 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.085752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.188173 Printed all double excitations greater than 0.067755 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= 0.562748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358064 9.743429 2 0.519625 14.139705 3 0.562761 15.313517 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.657980610042713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3248 % Double Excitation Contribution : 6.6752 % ||T1||/||T2|| : 3.7391 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 | | 0.885544 | | 3 1 | 2 5 | 126 | | -0.323756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.053147 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.086512 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061868 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058113 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4332 % Double Excitation Contribution : 6.5668 % ||T1||/||T2|| : 3.7720 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 | | 0.342183 | | 3 1 | 2 5 | 126 | | 0.866866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054235 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051525 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.068552 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.070236 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099992 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.058560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.193322 Printed all double excitations greater than 0.051252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5301 % Double Excitation Contribution : 11.4699 % ||T1||/||T2|| : 2.7782 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 | | -0.810517 | | 3 1 | 2 4 | 95 | | 0.360634 | | 3 1 | 2 5 | 126 | | -0.232685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.112387 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.104171 | | 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.070996 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.085699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.188181 Printed all double excitations greater than 0.067735 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= 0.519625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358203 9.747198 2 0.519773 14.143748 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= 0.519773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358203 9.747186 2 0.519773 14.143737 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.700969231777506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3449 % Double Excitation Contribution : 6.6551 % ||T1||/||T2|| : 3.7452 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 | | 0.885559 | | 3 1 | 2 5 | 126 | | -0.323930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.053013 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.086345 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061737 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.057918 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.193230 Printed all double excitations greater than 0.051595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4611 % Double Excitation Contribution : 6.5389 % ||T1||/||T2|| : 3.7806 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 | | 0.342428 | | 3 1 | 2 5 | 126 | | 0.866878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054063 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051405 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.068393 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.069937 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099732 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.058530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051143 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358680 9.760191 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358679 9.760159 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.862062749894079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4097 % Double Excitation Contribution : 6.5903 % ||T1||/||T2|| : 3.7648 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 | | 0.885600 | | 3 1 | 2 5 | 126 | | -0.324455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052603 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.085772 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061301 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.057360 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.193297 Printed all double excitations greater than 0.051343 ******************************************************************************* -------------------------- 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= 0.517356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2722973619 7.4095881327 2 0.5042643898 13.7217320538 3 0.5151340773 14.0175112966 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.948444653110954 @@ 3 2 -112.716477625180445 @@ 3 3 -112.705607937680711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.1793 % / 0.9115 % ||T1||/||T2|| : 9.5224 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 | | 0.852930 | | 3 1 | 2 5 | 126 | | -0.473185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027963 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025275 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023188 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2070 % Double Excitation Contribution (+/-): 0.2892 % / 1.5038 % ||T1||/||T2|| : 7.4009 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 | | 0.475046 | | 3 1 | 2 5 | 126 | | 0.842400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026969 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.049993 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033495 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032750 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.027208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4987 % Double Excitation Contribution (+/-): 0.4965 % / 2.0047 % ||T1||/||T2|| : 6.2434 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 | | -0.835656 | | 3 1 | 2 4 | 95 | | 0.454717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035480 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.044046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031631 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= 0.515134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272302 7.409706 2 0.504268 13.721820 3 0.515125 14.017255 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.705617348031410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.1793 % / 0.9115 % ||T1||/||T2|| : 9.5224 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 | | 0.852929 | | 3 1 | 2 5 | 126 | | -0.473187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027963 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025275 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023188 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2070 % Double Excitation Contribution (+/-): 0.2892 % / 1.5038 % ||T1||/||T2|| : 7.4009 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 | | 0.475035 | | 3 1 | 2 5 | 126 | | 0.842384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026966 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.049990 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033494 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032750 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.027209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4987 % Double Excitation Contribution (+/-): 0.4965 % / 2.0048 % ||T1||/||T2|| : 6.2434 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 | | -0.835641 | | 3 1 | 2 4 | 95 | | 0.454711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035479 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.044044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031631 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= 0.504268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272324 7.410304 2 0.504304 13.722806 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.716438148151937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.1793 % / 0.9115 % ||T1||/||T2|| : 9.5226 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 | | 0.852917 | | 3 1 | 2 5 | 126 | | -0.473207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027962 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025273 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023186 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.2889 % / 1.5027 % ||T1||/||T2|| : 7.4038 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 | | 0.475050 | | 3 1 | 2 5 | 126 | | 0.842379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026953 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.049971 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033473 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.032736 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.027195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272925 7.426667 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272924 7.426641 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.947817979823554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9224 % Double Excitation Contribution (+/-): 0.1776 % / 0.9000 % ||T1||/||T2|| : 9.5810 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 | | 0.852760 | | 3 1 | 2 5 | 126 | | -0.473558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027695 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.025000 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022907 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020762 ******************************************************************************* -------------------------- 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= 0.685385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4705967550 12.8055891082 2 0.4745045842 12.9119265497 3 0.6817937551 18.5525518208 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.750145259964739 @@ 4 2 -112.746237430777967 @@ 4 3 -112.538948259905922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7257 % Double Excitation Contribution : 5.2743 % ||T1||/||T2|| : 4.2379 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 | | -0.595303 | | 2 3 | 2 1 | 113 | | 0.314070 | | 3 2 | 1 1 | 81 | | 0.595303 | | 3 2 | 2 1 | 82 | | -0.314070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.052687 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.052687 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.052687 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.052687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194654 Printed all double excitations greater than 0.045932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6757 % Double Excitation Contribution : 8.3243 % ||T1||/||T2|| : 3.3186 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 | | 0.589032 | | 2 3 | 2 1 | 113 | | -0.307496 | | 3 2 | 1 1 | 81 | | 0.589033 | | 3 2 | 2 1 | 82 | | -0.307496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.104462 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.066179 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.066179 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.064483 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.064483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.191495 Printed all double excitations greater than 0.057704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5200 % Double Excitation Contribution : 8.4800 % ||T1||/||T2|| : 3.2852 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 | | 0.319301 | | 2 3 | 2 1 | 113 | | 0.580495 | | 3 2 | 1 1 | 81 | | 0.319300 | | 3 2 | 2 1 | 82 | | 0.580493 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.086855 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.062673 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.062673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.191332 Printed all double excitations greater than 0.058241 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= 0.681794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470601 12.805711 2 0.474512 12.912136 3 0.681795 18.552586 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.538947008092293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7257 % Double Excitation Contribution : 5.2743 % ||T1||/||T2|| : 4.2379 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 | | -0.595303 | | 2 3 | 2 1 | 113 | | 0.314070 | | 3 2 | 1 1 | 81 | | 0.595303 | | 3 2 | 2 1 | 82 | | -0.314070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.052687 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.052687 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.052687 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.052687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194654 Printed all double excitations greater than 0.045932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6757 % Double Excitation Contribution : 8.3243 % ||T1||/||T2|| : 3.3186 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 | | 0.589033 | | 2 3 | 2 1 | 113 | | -0.307495 | | 3 2 | 1 1 | 81 | | 0.589033 | | 3 2 | 2 1 | 82 | | -0.307495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.104462 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.066178 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.066178 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.064483 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.064483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.191495 Printed all double excitations greater than 0.057704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5199 % Double Excitation Contribution : 8.4801 % ||T1||/||T2|| : 3.2852 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 | | 0.319290 | | 2 3 | 2 1 | 113 | | 0.580501 | | 3 2 | 1 1 | 81 | | 0.319289 | | 3 2 | 2 1 | 82 | | 0.580499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.086856 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.062673 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.062674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.191332 Printed all double excitations greater than 0.058241 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= 0.474512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470910 12.814113 2 0.474986 12.925036 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= 0.474986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470909 12.814098 2 0.474985 12.925013 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.745756530082801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8098 % Double Excitation Contribution : 5.1902 % ||T1||/||T2|| : 4.2740 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 | | -0.595551 | | 2 3 | 2 1 | 113 | | 0.314319 | | 3 2 | 1 1 | 81 | | 0.595551 | | 3 2 | 2 1 | 82 | | -0.314319 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.051914 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.051914 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051914 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.051914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.194741 Printed all double excitations greater than 0.045564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8445 % Double Excitation Contribution : 8.1555 % ||T1||/||T2|| : 3.3558 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 | | 0.589512 | | 2 3 | 2 1 | 113 | | -0.308006 | | 3 2 | 1 1 | 81 | | 0.589512 | | 3 2 | 2 1 | 82 | | -0.308006 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.102103 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.065076 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.065076 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.063710 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.063710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.191671 Printed all double excitations greater than 0.057116 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470914 12.814224 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.749827930866346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8098 % Double Excitation Contribution : 5.1902 % ||T1||/||T2|| : 4.2740 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 | | -0.595551 | | 2 3 | 2 1 | 113 | | 0.314319 | | 3 2 | 1 1 | 81 | | 0.595551 | | 3 2 | 2 1 | 82 | | -0.314319 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.051914 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.051914 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051914 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.051914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.194741 Printed all double excitations greater than 0.045564 ******************************************************************************* -------------------------- 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= 0.681684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4432344908 12.0610240232 2 0.4633102108 12.6073121558 3 0.6787848315 18.4706748459 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.777507524203585 @@ 4 2 -112.757431804114589 @@ 4 3 -112.541957183463765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6905 % Double Excitation Contribution (+/-): 0.2008 % / 1.1087 % ||T1||/||T2|| : 8.6814 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 | | 0.598886 | | 2 3 | 2 1 | 113 | | -0.324149 | | 3 2 | 1 1 | 81 | | 0.598886 | | 3 2 | 2 1 | 82 | | -0.324149 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025439 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.025439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.2339 % / 2.0775 % ||T1||/||T2|| : 6.5011 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 | | -0.604816 | | 2 3 | 2 1 | 113 | | 0.317232 | | 3 2 | 1 1 | 81 | | 0.604816 | | 3 2 | 2 1 | 82 | | -0.317232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.054908 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034911 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034911 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031922 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.031922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5700 % Double Excitation Contribution (+/-): 0.4015 % / 2.0284 % ||T1||/||T2|| : 6.3366 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 | | 0.325856 | | 2 3 | 2 1 | 113 | | 0.607206 | | 3 2 | 1 1 | 81 | | 0.325870 | | 3 2 | 2 1 | 82 | | 0.607231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.036457 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.036458 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.031883 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.031882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031177 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= 0.678785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443232 12.060964 2 0.463310 12.607299 3 0.678777 18.470464 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.541964929743543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6905 % Double Excitation Contribution (+/-): 0.2008 % / 1.1087 % ||T1||/||T2|| : 8.6814 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 | | 0.598885 | | 2 3 | 2 1 | 113 | | -0.324151 | | 3 2 | 1 1 | 81 | | 0.598885 | | 3 2 | 2 1 | 82 | | -0.324151 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025439 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.025439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution (+/-): 0.2339 % / 2.0775 % ||T1||/||T2|| : 6.5011 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 | | -0.604816 | | 2 3 | 2 1 | 113 | | 0.317232 | | 3 2 | 1 1 | 81 | | 0.604816 | | 3 2 | 2 1 | 82 | | -0.317232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.054908 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034911 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034911 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031922 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.031922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5700 % Double Excitation Contribution (+/-): 0.4015 % / 2.0284 % ||T1||/||T2|| : 6.3366 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 | | 0.325855 | | 2 3 | 2 1 | 113 | | 0.607207 | | 3 2 | 1 1 | 81 | | 0.325869 | | 3 2 | 2 1 | 82 | | 0.607231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.036457 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.036458 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.031883 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.031882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031177 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= 0.463310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443415 12.065929 2 0.463802 12.620707 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= 0.463802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443415 12.065937 2 0.463803 12.620709 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.756939487167358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.1986 % / 1.0900 % ||T1||/||T2|| : 8.7525 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 | | 0.598894 | | 2 3 | 2 1 | 113 | | -0.324363 | | 3 2 | 1 1 | 81 | | 0.598894 | | 3 2 | 2 1 | 82 | | -0.324363 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025037 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.025037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7428 % Double Excitation Contribution (+/-): 0.2307 % / 2.0265 % ||T1||/||T2|| : 6.5805 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 | | -0.604892 | | 2 3 | 2 1 | 113 | | 0.317591 | | 3 2 | 1 1 | 81 | | 0.604892 | | 3 2 | 2 1 | 82 | | -0.317591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053509 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034237 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034237 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031474 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.031474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030048 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443432 12.066406 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.777309722704643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7129 % Double Excitation Contribution (+/-): 0.1983 % / 1.0888 % ||T1||/||T2|| : 8.7574 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 | | 0.598896 | | 2 3 | 2 1 | 113 | | -0.324379 | | 3 2 | 1 1 | 81 | | 0.598896 | | 3 2 | 2 1 | 82 | | -0.324379 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025012 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.025012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022690 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7589252465 Total MP2 energy: -113.1976836264 Total CC2 energy: -113.2026126406 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4687864 | 12.75633 | 102886.719 | 95.90 | | ^1A1 | 2 | 0.4908556 | 13.35686 | 107730.357 | 96.85 | | ^1A1 | 3 | 0.5060965 | 13.77159 | 111075.351 | 96.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4187777 | 11.39552 | 91911.071 | 99.22 | | ^3A1 | 2 | 0.4395492 | 11.96074 | 96469.895 | 99.05 | | ^3A1 | 3 | 0.4515881 | 12.28834 | 99112.122 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3650122 | 9.93249 | 80110.909 | 96.36 | | ^1B1 | 2 | 0.5265248 | 14.32747 | 115558.835 | 96.33 | | ^1B1 | 3 | 0.5656359 | 15.39174 | 124142.737 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2761335 | 7.51398 | 60604.308 | 99.36 | | ^3B1 | 2 | 0.5106020 | 13.89419 | 112064.192 | 98.80 | | ^3B1 | 3 | 0.5164490 | 14.05329 | 113347.461 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3650122 | 9.93249 | 80110.909 | 96.36 | | ^1B2 | 2 | 0.5265248 | 14.32747 | 115558.835 | 96.33 | | ^1B2 | 3 | 0.5656359 | 15.39174 | 124142.737 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2761335 | 7.51398 | 60604.308 | 99.36 | | ^3B2 | 2 | 0.5106020 | 13.89419 | 112064.192 | 98.80 | | ^3B2 | 3 | 0.5164490 | 14.05329 | 113347.461 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4801127 | 13.06453 | 105372.550 | 96.82 | | ^1A2 | 2 | 0.4908553 | 13.35685 | 107730.277 | 96.31 | | ^1A2 | 3 | 0.6888975 | 18.74586 | 151195.533 | 95.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4515886 | 12.28835 | 99112.236 | 99.12 | | ^3A2 | 2 | 0.4794861 | 13.04748 | 105235.028 | 98.90 | | ^3A2 | 3 | 0.6851497 | 18.64387 | 150372.985 | 98.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7338262535 2 ^1A1 -112.7117570110 3 ^1A1 -112.6965160977 1 ^3A1 -112.7838349832 2 ^3A1 -112.7630634512 3 ^3A1 -112.7510245801 1 ^1B1 -112.8376004783 2 ^1B1 -112.6760878418 3 ^1B1 -112.6369767066 1 ^3B1 -112.9264790920 2 ^3B1 -112.6920106085 3 ^3B1 -112.6861636035 1 ^1B2 -112.8376004783 2 ^1B2 -112.6760878418 3 ^1B2 -112.6369767066 1 ^3B2 -112.9264790920 2 ^3B2 -112.6920106085 3 ^3B2 -112.6861636035 1 ^1A2 -112.7224999697 2 ^1A2 -112.7117573762 3 ^1A2 -112.5137150987 1 ^3A2 -112.7510240631 2 ^3A2 -112.7231265667 3 ^3A2 -112.5174629022 Total SCF energy: -112.7589252465 Total RSTAR energy: -113.2026126406 Total CCSD energy: -113.2038064973 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4684899 | 12.74826 | 102821.638 | 94.20 | | ^1A1 | 2 | 0.4774333 | 12.99162 | 104784.507 | 94.62 | | ^1A1 | 3 | 0.5038748 | 13.71113 | 110587.726 | 95.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4087237 | 11.12194 | 89704.474 | 99.08 | | ^3A1 | 2 | 0.4396703 | 11.96404 | 96496.486 | 98.76 | | ^3A1 | 3 | 0.4429815 | 12.05414 | 97223.207 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3623453 | 9.85992 | 79525.594 | 94.71 | | ^1B1 | 2 | 0.5260113 | 14.31350 | 115446.132 | 94.89 | | ^1B1 | 3 | 0.5683486 | 15.46555 | 124738.092 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2746888 | 7.47466 | 60287.219 | 99.13 | | ^3B1 | 2 | 0.5100792 | 13.87996 | 111949.445 | 98.59 | | ^3B1 | 3 | 0.5173564 | 14.07798 | 113546.612 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3623453 | 9.85992 | 79525.594 | 94.71 | | ^1B2 | 2 | 0.5260113 | 14.31350 | 115446.132 | 94.89 | | ^1B2 | 3 | 0.5683486 | 15.46555 | 124738.092 | 92.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2746888 | 7.47466 | 60287.219 | 99.13 | | ^3B2 | 2 | 0.5100792 | 13.87996 | 111949.445 | 98.59 | | ^3B2 | 3 | 0.5173564 | 14.07798 | 113546.612 | 98.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4723389 | 12.85300 | 103666.408 | 95.80 | | ^1A2 | 2 | 0.4774338 | 12.99164 | 104784.615 | 93.61 | | ^1A2 | 3 | 0.6853851 | 18.65028 | 150424.649 | 94.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4429802 | 12.05410 | 97222.911 | 98.95 | | ^3A2 | 2 | 0.4662168 | 12.68640 | 102322.760 | 98.28 | | ^3A2 | 3 | 0.6816843 | 18.54957 | 149612.411 | 98.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7353166388 2 ^1A1 -112.7263731509 3 ^1A1 -112.6999317382 1 ^3A1 -112.7950828344 2 ^3A1 -112.7641361545 3 ^3A1 -112.7608249686 1 ^1B1 -112.8414612280 2 ^1B1 -112.6777952129 3 ^1B1 -112.6354579272 1 ^3B1 -112.9291177148 2 ^3B1 -112.6937272878 3 ^3B1 -112.6864500597 1 ^1B2 -112.8414612280 2 ^1B2 -112.6777952129 3 ^1B2 -112.6354579272 1 ^3B2 -112.9291177148 2 ^3B2 -112.6937272878 3 ^3B2 -112.6864500597 1 ^1A2 -112.7314675832 2 ^1A2 -112.7263726574 3 ^1A2 -112.5184213619 1 ^3A2 -112.7608263155 2 ^3A2 -112.7375896960 3 ^3A2 -112.5221221868 Total SCF energy: -112.7589252465 Total RSTAR energy: -113.2038064973 Total CC3 energy: -113.2207420150 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4610689 | 12.54632 | 101192.935 | 92.69 | | ^1A1 | 2 | 0.4749845 | 12.92499 | 104247.057 | 93.22 | | ^1A1 | 3 | 0.4978779 | 13.54795 | 109271.569 | 94.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4102501 | 11.16347 | 90039.483 | 98.87 | | ^3A1 | 2 | 0.4332398 | 11.78905 | 95085.136 | 98.44 | | ^3A1 | 3 | 0.4434320 | 12.06640 | 97322.078 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3586793 | 9.76016 | 78720.999 | 93.41 | | ^1B1 | 2 | 0.5197728 | 14.14374 | 114076.939 | 93.46 | | ^1B1 | 3 | 0.5627614 | 15.31352 | 123511.851 | 88.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2729240 | 7.42664 | 59899.901 | 98.92 | | ^3B1 | 2 | 0.5043039 | 13.72281 | 110681.904 | 98.21 | | ^3B1 | 3 | 0.5151247 | 14.01726 | 113056.795 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3586793 | 9.76016 | 78720.999 | 93.41 | | ^1B2 | 2 | 0.5197728 | 14.14374 | 114076.939 | 93.46 | | ^1B2 | 3 | 0.5627614 | 15.31352 | 123511.851 | 88.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2729240 | 7.42664 | 59899.901 | 98.92 | | ^3B2 | 2 | 0.5043039 | 13.72281 | 110681.904 | 98.21 | | ^3B2 | 3 | 0.5151247 | 14.01726 | 113056.795 | 97.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4709141 | 12.81422 | 103353.694 | 94.81 | | ^1A2 | 2 | 0.4749855 | 12.92501 | 104247.263 | 91.84 | | ^1A2 | 3 | 0.6817950 | 18.55259 | 149636.706 | 91.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4434323 | 12.06641 | 97322.138 | 98.71 | | ^3A2 | 2 | 0.4638025 | 12.62071 | 101792.888 | 97.74 | | ^3A2 | 3 | 0.6787771 | 18.47046 | 148974.349 | 97.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7596730743 2 ^1A1 -112.7457574691 3 ^1A1 -112.7228641075 1 ^3A1 -112.8104919408 2 ^3A1 -112.7875022526 3 ^3A1 -112.7773099948 1 ^1B1 -112.8620627499 2 ^1B1 -112.7009692318 3 ^1B1 -112.6579806100 1 ^3B1 -112.9478179798 2 ^3B1 -112.7164381482 3 ^3B1 -112.7056173480 1 ^1B2 -112.8620627499 2 ^1B2 -112.7009692318 3 ^1B2 -112.6579806100 1 ^3B2 -112.9478179798 2 ^3B2 -112.7164381482 3 ^3B2 -112.7056173480 1 ^1A2 -112.7498279309 2 ^1A2 -112.7457565301 3 ^1A2 -112.5389470081 1 ^3A2 -112.7773097227 2 ^3A2 -112.7569394872 3 ^3A2 -112.5419649297 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 56962.867 20967.864 Date and time (Linux) : Thu Jan 23 02:28:00 2020 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 49 minutes 30 seconds Total wall time used in DALTON: 5 hours 49 minutes 30 seconds Date and time (Linux) : Thu Jan 23 02:28:00 2020 Host name : nazare050.cluster