************************************************************************ *************** 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 13:54:37 2020 Host name : nazare040.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 1.200 ******************************************************************* *********** 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 0.51437913 Isotope 1 6 : 0.00000000 0.00000000 -0.68562087 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 -0.6856208708 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.764705 0.000000 1.000000 0.000000 IC 2.764705 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 182796.72 MHz ( 6.097442 cm-1) @ Nuclear repulsion energy : 40.000000000000 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 0.00130781 0.00332412 0.01108807 Time used in DERHAM is 0.13 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 4.28 seconds Total CPU time used in HERMIT: 4.60 seconds Total wall time used in HERMIT: 1.16 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 -20.712894 -11.443033 -1.718455 -0.779110 -0.310509 -0.040899 Huckel EWMO eigenvalues for symmetry : 2 -0.848368 -0.174732 Huckel EWMO eigenvalues for symmetry : 3 -0.848368 -0.174732 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:54:38 2020 Host name : nazare040.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 -109.563150956 6.88D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.945005 @ MULPOP C -1.09; O 1.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -110.588374803 2.08D+00 -1.03D+00 5 1 1 0 Virial theorem: -V/T = 1.893670 @ MULPOP C 0.48; O -0.48; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -110.691887517 2.90D-01 -1.04D-01 5 1 1 0 Virial theorem: -V/T = 1.918808 @ MULPOP C 0.22; O -0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -110.697566705 8.87D-02 -5.68D-03 5 1 1 0 Virial theorem: -V/T = 1.917418 @ MULPOP C 0.26; O -0.26; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -110.698118309 2.23D-02 -5.52D-04 5 1 1 0 Virial theorem: -V/T = 1.917784 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 6 -110.698158077 3.54D-03 -3.98D-05 5 1 1 0 Virial theorem: -V/T = 1.917774 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 7 -110.698159201 4.90D-04 -1.12D-06 5 1 1 0 Virial theorem: -V/T = 1.917786 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 8 -110.698159225 6.96D-05 -2.39D-08 5 1 1 0 Virial theorem: -V/T = 1.917784 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 9 -110.698159225 1.01D-05 -5.10D-10 5 1 1 0 Virial theorem: -V/T = 1.917784 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 10 -110.698159225 1.22D-06 -1.16D-11 5 1 1 0 Virial theorem: -V/T = 1.917784 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 11 -110.698159225 2.84D-07 -1.14D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -110.698159225309 2.84D-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 -20.66302308 -11.30516592 -1.67768233 -0.78708297 -0.47137032 0.18678322 0.23486299 0.39582241 0.57292447 0.71963459 0.79069125 0.81254725 1.12971916 1.36176599 1.65881295 1.74981989 1.79304531 1.95941145 2.15331601 2.21545508 2.41175465 2.95869562 3.35869621 3.69279601 4.02333054 2 B1 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642 1.02899263 1.62486655 1.88531457 2.13167057 2.30617838 2.44569024 3.26462237 3.67726580 4.13798850 4.51864535 5.21349859 5.69378495 5.83265651 6.28382241 6.32924609 7.96409372 3 B2 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642 1.02899263 1.62486655 1.88531457 2.13167057 2.30617838 2.44569024 3.26462237 3.67726580 4.13798850 4.51864535 5.21349859 5.69378495 5.83265651 6.28382241 6.32924609 7.96409372 4 A2 0.57292447 1.36176599 1.79304531 2.21545508 3.69279601 4.02333054 4.81109285 5.09872736 5.81844434 7.44634016 8.31646880 9.53146799 11.05531115 12.11838661 14.59568395 22.93940895 E(LUMO) : 0.18678322 au (symmetry 1) - E(HOMO) : -0.47137032 au (symmetry 1) ------------------------------------------ gap : 0.65815354 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.546 0.929 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -110.698159225309 @ Nuclear repulsion: 40.000000000000 @ Electronic energy: -150.698159225309 @ Final gradient norm: 0.000000284155 Date and time (Linux) : Wed Jan 22 13:54:39 2020 Host name : nazare040.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 0.0080 1.0058 -0.0288 0.0009 0.0061 0.0034 0.0266 2 C :s 0.0172 0.0661 0.8955 -0.5455 -0.5391 -0.1028 0.3630 3 C :s 0.0100 0.0186 -0.1187 0.0064 -0.0169 0.7749 -1.1433 4 C :s -0.0239 -0.0777 -0.4517 0.3161 -0.1878 6.0803 10.4851 5 C :s -0.0068 -0.0273 -0.2565 0.2322 -0.3644 5.9573 -4.5875 6 C :pz 0.0142 0.1286 0.8590 -0.8236 0.8020 0.1479 -0.2490 7 C :pz -0.0081 -0.1120 -0.2388 0.1986 -0.2187 1.8046 -3.8071 8 C :pz -0.0090 -0.0640 -0.3331 0.3400 -0.0264 0.8904 13.1289 9 C :pz -0.0037 -0.0328 -0.2124 0.2150 -0.0859 1.5271 2.4609 10 C :dxx -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356 11 C :dyy -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356 12 C :dzz 0.0002 -0.0016 0.0182 -0.0136 0.0034 0.0550 -0.0564 13 C :dxx 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701 14 C :dyy 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701 15 C :dzz 0.0010 -0.0058 -0.0451 0.0242 -0.0187 0.0527 0.3938 16 C :dxx 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984 17 C :dyy 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984 18 C :dzz 0.0005 0.0020 0.0083 0.0041 0.0551 -0.3920 3.7197 19 C :fxxz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165 20 C :fyyz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165 21 C :fzzz 0.0008 0.0052 0.0077 -0.0085 0.0051 -0.0267 0.0335 22 C :fxxz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888 23 C :fyyz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888 24 C :fzzz -0.0000 -0.0015 -0.0063 -0.0023 -0.0186 0.1954 -0.9476 25 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280 26 C :g500 -0.0008 -0.0047 -0.0061 0.0097 -0.0072 0.0403 -0.0559 27 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317 28 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280 29 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317 30 C :g500 -0.0000 -0.0002 0.0046 -0.0031 0.0021 -0.0013 0.0125 31 O :s 1.0021 -0.0152 -0.0127 -0.0031 0.0007 -0.0402 -0.0079 32 O :s 0.0207 0.0399 0.9813 0.1953 0.2841 -0.3063 -0.1448 33 O :s 0.0001 0.0003 -0.0242 0.0247 -0.0027 -0.0025 0.1691 34 O :s -0.0028 0.0247 -0.0884 0.1952 0.1515 -3.9266 3.6711 35 O :s -0.0032 0.0008 -0.2170 0.0273 -0.1122 -6.1582 -23.4882 36 O :pz -0.0275 -0.0430 -0.4621 1.0718 -0.0845 -0.2067 -0.0342 37 O :pz 0.0100 -0.0257 -0.0161 0.0563 -0.0244 -0.2469 0.2967 38 O :pz 0.0200 0.1177 0.2682 -0.5056 0.0554 3.8494 -3.9819 39 O :pz 0.0066 0.0110 0.1121 -0.0977 0.0834 0.4002 3.4710 40 O :dxx -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005 41 O :dyy -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005 42 O :dzz 0.0017 0.0017 0.0029 -0.0025 0.0037 0.0185 0.0064 43 O :dxx -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064 44 O :dyy -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064 45 O :dzz -0.0066 0.0135 0.0312 -0.0258 0.0237 -0.1940 0.2237 46 O :dxx -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611 47 O :dyy -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611 48 O :dzz -0.0016 -0.0137 -0.0083 0.0632 0.0010 -0.1768 1.1519 49 O :fxxz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073 50 O :fyyz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073 52 O :fxxz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762 53 O :fyyz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762 54 O :fzzz -0.0004 -0.0111 -0.0184 0.0350 -0.0076 -0.2137 0.1833 57 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039 59 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039 Orbital 8 9 10 11 12 13 14 1 C :s 0.0017 -0.0000 0.0285 0.0353 0.0291 -0.0147 0.0000 2 C :s 0.1367 -0.0000 0.2903 -0.2017 -0.2258 0.1061 0.0000 3 C :s 2.2116 0.0000 0.8300 -3.6383 -0.6671 -4.6183 -0.0000 4 C :s 24.5248 -0.0000 10.7165 11.3603 6.3422 -47.0133 -0.0000 5 C :s -2.3589 0.0000 7.0202 -4.5334 -4.9253 0.0688 -0.0000 6 C :pz 0.1437 -0.0000 -0.1786 0.4757 0.3015 0.8087 0.0000 7 C :pz -2.2026 0.0000 6.2088 -10.5600 -2.0038 2.5503 -0.0000 8 C :pz 17.4432 -0.0000 -1.2375 24.9231 14.0469 -39.0955 0.0000 9 C :pz -0.6739 0.0000 2.4304 2.0511 0.7999 -0.7052 -0.0000 10 C :dxx -0.0015 -0.1941 0.0287 -0.0660 -0.0637 -0.0383 0.0812 11 C :dyy -0.0015 0.1941 0.0287 -0.0660 -0.0637 -0.0383 -0.0812 12 C :dzz 0.1056 -0.0000 0.0496 -0.1345 -0.1176 -0.1566 0.0000 13 C :dxx 0.0423 0.9638 -1.2456 1.4521 0.5984 0.4516 0.0121 14 C :dyy 0.0423 -0.9638 -1.2456 1.4521 0.5984 0.4516 -0.0121 15 C :dzz -0.6223 0.0000 1.7561 -0.2532 2.0054 0.2880 -0.0000 16 C :dxx 2.1421 -0.6762 -2.4979 5.3287 1.1347 -2.3267 0.5996 17 C :dyy 2.1421 0.6762 -2.4979 5.3287 1.1347 -2.3267 -0.5996 18 C :dzz 3.0572 -0.0000 0.0724 5.9731 4.4964 -5.4341 -0.0000 19 C :fxxz -0.0443 -0.0019 -0.1087 0.0910 0.0010 0.1369 0.0802 20 C :fyyz -0.0443 0.0019 -0.1087 0.0910 0.0010 0.1369 -0.0802 21 C :fzzz -0.0717 0.0000 0.0101 0.0561 0.0867 0.1517 -0.0000 22 C :fxxz -1.1600 -0.0649 0.7812 -2.4935 -0.7980 2.3237 0.3275 23 C :fyyz -1.1600 0.0649 0.7812 -2.4935 -0.7980 2.3237 -0.3275 24 C :fzzz -1.2137 0.0000 1.2479 -2.4691 -0.3729 2.2437 -0.0000 25 C :g500 0.0017 -0.0926 0.0432 -0.0681 -0.0294 -0.0268 0.0266 26 C :g500 0.0034 -0.0000 0.0864 -0.1363 -0.0587 -0.0536 -0.0000 27 C :g500 0.0853 -0.1002 -0.0728 -0.0143 -0.1268 -0.1334 0.0880 28 C :g500 0.0017 0.0926 0.0432 -0.0681 -0.0294 -0.0268 -0.0266 29 C :g500 0.0853 0.1002 -0.0728 -0.0143 -0.1268 -0.1334 -0.0880 30 C :g500 0.0699 -0.0000 -0.0819 0.0628 -0.0577 -0.0879 0.0000 31 O :s 0.0212 0.0000 -0.0522 -0.0620 0.0925 -0.0373 -0.0000 32 O :s 0.1055 0.0000 0.0979 -0.0027 0.2420 -0.0544 -0.0000 33 O :s 0.0266 0.0000 -1.4105 2.0675 -2.1151 0.7700 0.0000 34 O :s -3.2087 -0.0000 -13.1272 16.4930 -5.1162 13.8218 0.0000 35 O :s -26.9679 0.0000 -0.8815 -51.9436 -4.0195 44.6492 -0.0000 36 O :pz -0.2332 -0.0000 0.0859 0.1097 -0.1428 -0.4596 0.0000 37 O :pz -0.4409 0.0000 0.0448 0.2983 0.7531 0.8304 -0.0000 38 O :pz 4.1340 -0.0000 6.2256 -9.7303 -4.8936 -10.3414 -0.0000 39 O :pz 8.2939 -0.0000 -3.7157 8.0439 -1.4089 -8.5048 0.0000 40 O :dxx -0.0099 -0.0004 0.0170 0.0236 -0.0433 0.0163 -0.0426 41 O :dyy -0.0099 0.0004 0.0170 0.0236 -0.0433 0.0163 0.0426 42 O :dzz -0.0032 0.0000 0.0391 0.0234 -0.0190 0.0109 -0.0000 43 O :dxx -0.0181 -0.0176 0.0151 0.0443 -0.1273 0.0323 0.0396 44 O :dyy -0.0181 0.0176 0.0151 0.0443 -0.1273 0.0323 -0.0396 45 O :dzz -0.0517 0.0000 -0.6082 0.8457 -0.0481 0.4019 0.0000 46 O :dxx -0.0543 0.0760 -0.8258 2.6758 -1.7452 1.0047 -1.1465 47 O :dyy -0.0543 -0.0760 -0.8258 2.6758 -1.7452 1.0047 1.1465 48 O :dzz -0.8480 0.0000 -0.3790 3.7094 -0.4117 2.2365 0.0000 49 O :fxxz -0.0109 0.0031 -0.0196 0.0165 0.0191 0.0325 0.0069 50 O :fyyz -0.0109 -0.0031 -0.0196 0.0165 0.0191 0.0325 -0.0069 51 O :fzzz 0.0045 0.0000 0.0064 -0.0266 -0.0047 -0.0146 -0.0000 52 O :fxxz -0.1441 -0.0217 -0.4662 0.6331 0.3628 0.4242 0.2222 53 O :fyyz -0.1441 0.0217 -0.4662 0.6331 0.3628 0.4242 -0.2222 54 O :fzzz -0.1186 0.0000 -0.4212 0.4241 0.2110 0.3939 0.0000 55 O :g500 -0.0035 0.0017 0.0029 0.0075 -0.0178 0.0098 -0.0123 56 O :g500 -0.0071 -0.0000 0.0058 0.0150 -0.0356 0.0196 0.0000 57 O :g500 0.0006 0.0011 0.0276 0.0112 -0.0222 -0.0076 -0.0363 58 O :g500 -0.0035 -0.0017 0.0029 0.0075 -0.0178 0.0098 0.0123 59 O :g500 0.0006 -0.0011 0.0276 0.0112 -0.0222 -0.0076 0.0363 60 O :g500 -0.0053 0.0000 0.0227 0.0100 0.0078 0.0027 -0.0000 Orbital 15 1 C :s -0.1043 2 C :s -0.5129 3 C :s 4.6109 4 C :s -19.4616 5 C :s -3.1767 6 C :pz -0.0337 7 C :pz -8.3432 8 C :pz -1.7955 9 C :pz -1.5855 10 C :dxx -0.0776 11 C :dyy -0.0776 12 C :dzz 0.4527 13 C :dxx 1.7382 14 C :dyy 1.7382 15 C :dzz -6.3058 16 C :dxx 2.1806 17 C :dyy 2.1806 18 C :dzz -1.2947 19 C :fxxz 0.0668 20 C :fyyz 0.0668 21 C :fzzz -0.1796 22 C :fxxz -1.3960 23 C :fyyz -1.3960 24 C :fzzz -2.3575 25 C :g500 -0.0550 26 C :g500 -0.1100 27 C :g500 0.3779 28 C :g500 -0.0550 29 C :g500 0.3779 30 C :g500 0.3760 31 O :s 0.0171 32 O :s 0.3052 33 O :s 3.5611 34 O :s 21.9131 35 O :s -4.0400 37 O :pz -0.6938 38 O :pz -2.2358 39 O :pz 4.5522 40 O :dxx 0.0117 41 O :dyy 0.0117 42 O :dzz -0.0335 43 O :dxx 0.0970 44 O :dyy 0.0970 45 O :dzz 0.6350 46 O :dxx 3.0312 47 O :dyy 3.0312 48 O :dzz -0.9250 51 O :fzzz 0.0156 52 O :fxxz 0.3407 53 O :fyyz 0.3407 54 O :fzzz 0.5669 56 O :g500 0.0125 60 O :g500 -0.0306 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863 2 C :px -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288 3 C :px -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960 4 C :px -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498 5 C :dxz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238 6 C :dxz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331 7 C :dxz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370 8 C :fxxx 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014 9 C :fxyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014 10 C :fxzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055 11 C :fxxx -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549 12 C :fxyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549 13 C :fxzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520 14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407 15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407 16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645 17 O :px 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092 18 O :px -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272 19 O :px -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891 20 O :px -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278 21 O :dxz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883 22 O :dxz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000 23 O :dxz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341 24 O :fxxx -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053 25 O :fxyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053 26 O :fxzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494 27 O :fxxx 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805 28 O :fxyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805 29 O :fxzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615 30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318 31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318 32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883 Orbital 8 9 10 11 1 C :px 0.0000 -0.4900 -0.6949 0.8191 2 C :px 0.0000 0.8607 1.5691 -5.6949 3 C :px -0.0000 0.9868 -14.5011 1.6507 4 C :px -0.0000 0.7565 0.3665 -0.5066 5 C :dxz -0.0000 0.3342 -0.8061 -1.0111 6 C :dxz 0.0000 -0.2617 3.5874 0.6568 7 C :dxz -0.0000 2.3351 -1.7538 -1.3464 8 C :fxxx 0.0207 0.0057 0.1369 0.1137 9 C :fxyy -0.0622 0.0057 0.1369 0.1137 10 C :fxzz 0.0000 0.1899 0.1287 -0.2503 11 C :fxxx -0.2244 0.0902 1.6640 -1.0620 12 C :fxyy 0.6732 0.0902 1.6640 -1.0620 13 C :fxzz 0.0000 1.7502 1.7483 -0.4817 14 C :g500 -0.0125 0.0779 -0.3349 -0.2206 15 C :g500 0.0374 0.0779 -0.3349 -0.2206 16 C :g500 -0.0000 0.2668 -0.3088 -0.2403 17 O :px 0.0000 0.4598 -0.1308 -0.3168 18 O :px -0.0000 0.8464 -1.3309 -4.2731 19 O :px -0.0000 -9.2762 5.5809 20.9257 20 O :px 0.0000 -1.5256 2.4107 0.5442 21 O :dxz 0.0000 -0.0332 -0.0061 0.0166 22 O :dxz 0.0000 0.6350 0.0440 -1.0668 23 O :dxz 0.0000 -0.3506 -1.4166 -3.3842 24 O :fxxx -0.0028 0.0231 -0.0185 -0.0636 25 O :fxyy 0.0083 0.0231 -0.0185 -0.0636 26 O :fxzz -0.0000 -0.0207 0.0005 0.0581 27 O :fxxx 0.0195 0.5782 -0.5801 -1.9940 28 O :fxyy -0.0586 0.5782 -0.5801 -1.9940 29 O :fxzz -0.0000 0.8660 -0.3960 -1.4417 30 O :g500 -0.0024 -0.0205 -0.0029 0.0301 31 O :g500 0.0073 -0.0205 -0.0029 0.0301 32 O :g500 0.0000 -0.0359 -0.0460 -0.0510 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863 2 C :py -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288 3 C :py -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960 4 C :py -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498 5 C :dyz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238 6 C :dyz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331 7 C :dyz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370 8 C :fxxy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014 9 C :fyyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014 10 C :fyzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055 11 C :fxxy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549 12 C :fyyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549 13 C :fyzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520 14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407 15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407 16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645 17 O :py 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092 18 O :py -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272 19 O :py -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891 20 O :py -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278 21 O :dyz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883 22 O :dyz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000 23 O :dyz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341 24 O :fxxy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053 25 O :fyyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053 26 O :fyzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494 27 O :fxxy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805 28 O :fyyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805 29 O :fyzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615 30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318 31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318 32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883 Orbital 8 9 10 11 1 C :py 0.0000 -0.4900 -0.6949 0.8191 2 C :py -0.0000 0.8607 1.5691 -5.6949 3 C :py -0.0000 0.9868 -14.5011 1.6507 4 C :py -0.0000 0.7565 0.3665 -0.5066 5 C :dyz 0.0000 0.3342 -0.8061 -1.0111 6 C :dyz -0.0000 -0.2617 3.5874 0.6568 7 C :dyz -0.0000 2.3351 -1.7538 -1.3464 8 C :fxxy -0.0622 0.0057 0.1369 0.1137 9 C :fyyy 0.0207 0.0057 0.1369 0.1137 10 C :fyzz -0.0000 0.1899 0.1287 -0.2503 11 C :fxxy 0.6732 0.0902 1.6640 -1.0620 12 C :fyyy -0.2244 0.0902 1.6640 -1.0620 13 C :fyzz 0.0000 1.7502 1.7483 -0.4817 14 C :g500 0.0374 0.0779 -0.3349 -0.2206 15 C :g500 -0.0125 0.0779 -0.3349 -0.2206 16 C :g500 0.0000 0.2668 -0.3088 -0.2403 17 O :py 0.0000 0.4598 -0.1308 -0.3168 18 O :py -0.0000 0.8464 -1.3309 -4.2731 19 O :py 0.0000 -9.2762 5.5809 20.9257 20 O :py 0.0000 -1.5256 2.4107 0.5442 21 O :dyz 0.0000 -0.0332 -0.0061 0.0166 22 O :dyz -0.0000 0.6350 0.0440 -1.0668 23 O :dyz -0.0000 -0.3506 -1.4166 -3.3842 24 O :fxxy 0.0083 0.0231 -0.0185 -0.0636 25 O :fyyy -0.0028 0.0231 -0.0185 -0.0636 26 O :fyzz 0.0000 -0.0207 0.0005 0.0581 27 O :fxxy -0.0586 0.5782 -0.5801 -1.9940 28 O :fyyy 0.0195 0.5782 -0.5801 -1.9940 29 O :fyzz -0.0000 0.8660 -0.3960 -1.4417 30 O :g500 0.0073 -0.0205 -0.0029 0.0301 31 O :g500 -0.0024 -0.0205 -0.0029 0.0301 32 O :g500 -0.0000 -0.0359 -0.0460 -0.0510 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3882 -0.1624 1.1192 0.3883 -2.3157 -1.1885 -0.9802 2 C :dxy -1.9276 -0.0242 -7.3629 -4.6560 10.1375 8.8742 1.5013 3 C :dxy 1.3525 -1.1993 0.8001 -0.7220 -1.0376 0.0855 -0.5889 4 C :fxyz 0.0039 -0.1603 -0.1508 -0.2721 -0.1908 0.6672 -0.1725 5 C :fxyz 0.1299 -0.6551 -0.0223 -2.6140 0.1093 1.2266 -1.4340 6 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079 7 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079 8 C :g500 0.2005 -0.1760 0.5575 -0.0230 -1.1795 -0.3697 -0.5894 9 O :dxy 0.0009 0.0853 0.0252 0.0311 -0.0011 -0.0698 0.1452 10 O :dxy 0.0352 -0.0791 -0.0634 0.1426 -0.4250 0.1890 0.4522 11 O :dxy -0.1520 2.2930 0.9430 3.3812 0.4374 -2.7820 1.8188 12 O :fxyz -0.0061 -0.0138 -0.0239 -0.0205 0.0308 0.0568 0.0333 13 O :fxyz 0.0433 -0.4444 -0.1894 -0.8941 -0.4972 1.9024 -1.8472 14 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064 15 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064 16 O :g500 -0.0022 0.0726 0.0514 0.1143 0.0284 -0.2056 0.1600 Orbital 8 9 10 1 C :dxy -0.0000 0.0369 -0.5277 2 C :dxy -0.0000 -1.6914 8.4590 3 C :dxy -0.0000 -0.2956 -0.4575 4 C :fxyz -0.0000 -0.0703 -0.2899 5 C :fxyz -0.0000 -1.2754 0.2059 6 C :g500 -0.2890 0.2005 -0.9989 7 C :g500 0.2890 0.2005 -0.9989 8 C :g500 -0.0000 -0.9824 -1.0027 9 O :dxy -0.0000 0.1040 0.0699 10 O :dxy 0.0000 0.6164 -0.0514 11 O :dxy 0.0000 1.2698 -0.2429 12 O :fxyz -0.0000 -0.1514 -0.0622 13 O :fxyz -0.0000 -0.2765 -0.0040 14 O :g500 0.0009 0.0818 0.0160 15 O :g500 -0.0009 0.0818 0.0160 16 O :g500 -0.0000 0.1382 0.0866 Total CPU time used in SIRIUS : 2.65 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 13:54:39 2020 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -111.1171707262032413 Iter. 1: Coupled cluster CC2 energy : -111.1171520591076529 Iter. 2: Coupled cluster CC2 energy : -111.1184826233046721 Iter. 3: Coupled cluster CC2 energy : -111.1185801593032494 Iter. 4: Coupled cluster CC2 energy : -111.1185397592353183 Iter. 5: Coupled cluster CC2 energy : -111.1185395500025948 Iter. 6: Coupled cluster CC2 energy : -111.1185411073879834 Iter. 7: Coupled cluster CC2 energy : -111.1185411024287077 CC2 energy converged to within 0.10D-07 is -111.118541102429 Final 2-norm of the CC vector function: 7.12826741D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6981592253 Total MP2 energy: -111.1171707262 Total CC2 energy: -111.1185411024 +--------------------------------------------+ ! 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.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4202484153 11.4355410934 2 0.4712872910 12.8243795475 3 0.6130076293 16.6807861252 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.698292687091680 @@ 1 2 -110.647253811471643 @@ 1 3 -110.505533473103924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0249 % Double Excitation Contribution : 2.9751 % ||T1||/||T2|| : 5.7108 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 | | 0.977772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.062297 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072184 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.034612 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.036362 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.040771 | | 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.036917 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.040771 | | 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.036917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5260 % Double Excitation Contribution : 2.4740 % ||T1||/||T2|| : 6.2786 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 | | 0.973498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.047345 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088388 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.037329 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.033148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8003 % Double Excitation Contribution : 3.1997 % ||T1||/||T2|| : 5.5003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.963976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.049651 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.087600 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.042025 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.044552 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.040031 | | 2 1 2 1 | 5 3 1 5 | 280 223 | 39283 | 0.036236 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.040031 | | 3 1 3 1 | 5 3 1 5 | 311 223 | 48428 | 0.036236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035775 -------------------------- 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.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3904789643 10.6254731238 2 0.4369636674 11.8903862387 3 0.5924634145 16.1217496014 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.728062138116186 @@ 1 2 -110.681577435053342 @@ 1 3 -110.526077687962058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4268 % Double Excitation Contribution (+/-): 0.1370 % / 0.4363 % ||T1||/||T2|| : 13.1701 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 | | 0.845902 | | 1 1 | 2 5 | 222 | | -0.495907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.020281 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.017711 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015810 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2651 % Double Excitation Contribution (+/-): 0.1483 % / 0.5865 % ||T1||/||T2|| : 11.6221 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 | | 0.495454 | | 1 1 | 2 5 | 222 | | 0.833440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041828 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1156 % Double Excitation Contribution (+/-): 0.2299 % / 0.6545 % ||T1||/||T2|| : 10.5863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.478508 | | 1 1 | 3 5 | 223 | | 0.832921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025113 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018809 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4084070631 11.1133215076 2 0.5764466549 15.6859114017 3 0.6436674490 17.5150822583 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.710134039345391 @@ 2 2 -110.542094447577441 @@ 2 3 -110.474873653424638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6706 % Double Excitation Contribution : 3.3294 % ||T1||/||T2|| : 5.3885 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 | | 0.975726 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.074546 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.092347 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.038101 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.051890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5130 % Double Excitation Contribution : 2.4870 % ||T1||/||T2|| : 6.2617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.964437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.039060 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.047757 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.046097 | | 2 1 1 1 | 19 23 5 4 | 143 188 | 42405 | 0.032385 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.034340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6020 % Double Excitation Contribution : 4.3980 % ||T1||/||T2|| : 4.6623 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 | | 0.954630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.067239 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.043801 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044266 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057818 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050369 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.059711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041943 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3747105334 10.1963922932 2 0.5147623839 14.0073970048 3 0.6364233890 17.3179613594 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.743830568979462 @@ 2 2 -110.603778718541435 @@ 2 3 -110.482117713387282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4320 % Double Excitation Contribution (+/-): 0.1095 % / 0.4585 % ||T1||/||T2|| : 13.2313 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 | | 0.925815 | | 2 1 | 2 5 | 126 | | -0.268810 | | 2 1 | 3 5 | 127 | | -0.248651 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.019659 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.029841 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3222 % Double Excitation Contribution (+/-): 0.1482 % / 0.5296 % ||T1||/||T2|| : 12.1051 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 | | 0.326400 | | 2 1 | 2 5 | 126 | | 0.876918 | | 2 1 | 3 5 | 127 | | 0.285142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023766 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4684 % Double Excitation Contribution (+/-): 0.4658 % / 1.0658 % ||T1||/||T2|| : 8.0181 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 | | 0.953235 | | 2 1 | 3 4 | 96 | | -0.228262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031392 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.025282 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028633 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.024848 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.028838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024752 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4084070631 11.1133215076 2 0.5764466549 15.6859114017 3 0.6436674490 17.5150822583 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.710134039345434 @@ 3 2 -110.542094447577057 @@ 3 3 -110.474873653424680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6706 % Double Excitation Contribution : 3.3294 % ||T1||/||T2|| : 5.3885 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 | | 0.975726 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.074546 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.092347 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.038101 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.051890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5130 % Double Excitation Contribution : 2.4870 % ||T1||/||T2|| : 6.2617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.964437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.039060 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.047757 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.034340 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.046097 | | 1 1 3 1 | 3 23 1 4 | 174 188 | 42436 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6020 % Double Excitation Contribution : 4.3980 % ||T1||/||T2|| : 4.6623 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 | | 0.954630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.067239 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.043801 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050369 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.059711 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.044266 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.057818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041943 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3747105334 10.1963922932 2 0.5147623839 14.0073970048 3 0.6364233890 17.3179613594 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.743830568979448 @@ 3 2 -110.603778718541349 @@ 3 3 -110.482117713387325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4320 % Double Excitation Contribution (+/-): 0.1095 % / 0.4585 % ||T1||/||T2|| : 13.2313 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 | | 0.925815 | | 3 1 | 2 5 | 126 | | -0.268810 | | 3 1 | 3 5 | 127 | | -0.248651 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.019659 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.029841 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3222 % Double Excitation Contribution (+/-): 0.1482 % / 0.5296 % ||T1||/||T2|| : 12.1051 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 | | 0.326400 | | 3 1 | 2 5 | 126 | | 0.876918 | | 3 1 | 3 5 | 127 | | 0.285142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023766 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4684 % Double Excitation Contribution (+/-): 0.4658 % / 1.0658 % ||T1||/||T2|| : 8.0181 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 | | 0.953235 | | 3 1 | 3 4 | 96 | | -0.228262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031392 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.024848 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028838 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028633 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.025282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024752 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7094686514 19.3056240592 2 0.8743743394 23.7929360919 3 0.8761325857 23.8407804085 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.409072450990905 @@ 4 2 -110.244166763060989 @@ 4 3 -110.242408516723671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9069 % Double Excitation Contribution : 3.0931 % ||T1||/||T2|| : 5.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.981850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.049430 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.058938 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.061115 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.045294 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.043265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0367 % Double Excitation Contribution : 3.9633 % ||T1||/||T2|| : 4.9225 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 | | 0.670158 | | 3 2 | 1 1 | 81 | | 0.670158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042099 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.042099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2562 % Double Excitation Contribution : 3.7438 % ||T1||/||T2|| : 5.0706 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 | | 0.667969 | | 3 2 | 1 1 | 81 | | -0.667969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.041894 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.041894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.196220 Printed all double excitations greater than 0.038698 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6911757072 18.8078477261 2 0.8658045372 23.5597399121 3 0.8763383382 23.8463792180 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.427365395196517 @@ 4 2 -110.252736565242444 @@ 4 3 -110.242202764255012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4101 % Double Excitation Contribution (+/-): 0.1135 % / 0.4764 % ||T1||/||T2|| : 12.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988816 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.021322 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027654 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.016281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7247 % Double Excitation Contribution (+/-): 0.3970 % / 0.8784 % ||T1||/||T2|| : 8.7984 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 | | 0.662565 | | 3 2 | 1 1 | 81 | | 0.662565 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.004689 | | 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.005539 | | 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | 0.005369 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004689 | | 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005539 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009137 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.007902 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.009137 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005369 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.007902 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005564 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | 0.004808 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005761 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.007346 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | -0.005557 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.007346 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | 0.005557 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005761 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | -0.004808 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005564 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.013519 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.015047 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.010679 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.011747 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.004930 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.005397 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.006195 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.006747 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.005278 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.005008 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.009791 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.011064 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.004793 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.005287 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.006109 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.014793 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.020368 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005962 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005263 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009823 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.013583 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.007402 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008126 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006098 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007947 | | 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | 0.004816 | | 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004689 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012807 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012917 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014726 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007992 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.008014 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.007869 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007951 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005138 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.006018 | | 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005354 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.009823 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.013583 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.007402 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008126 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006098 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007947 | | 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.004816 | | 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004689 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012807 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014726 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008014 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007951 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012917 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007992 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005138 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006018 | | 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.005354 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.013519 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.015047 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.010679 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.011747 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.004930 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005397 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.006195 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.006747 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.005278 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.005008 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.009791 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.011064 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.004793 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.005287 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014241 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016586 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.008312 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009451 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014241 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016586 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.008312 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.009451 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.006109 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.014793 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.020368 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005962 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005263 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.007869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.004517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5889 % Double Excitation Contribution (+/-): 0.4325 % / 0.9787 % ||T1||/||T2|| : 8.3585 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 | | 0.675703 | | 3 2 | 1 1 | 81 | | -0.675703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005702 | | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004857 | | 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | -0.005702 | | 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005846 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004857 | | 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005702 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005995 | | 3 2 1 1 | 3 1 3 5 | 65 125 | (+) 28089 | -0.005011 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.014560 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010358 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.009645 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010358 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (+) 28539 | -0.005011 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005846 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.009645 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.005737 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004903 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005737 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005737 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | -0.004903 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005737 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.014034 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.015643 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.011052 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.012170 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005145 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005617 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.006425 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006989 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | 0.005460 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | -0.005191 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010095 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011431 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.004932 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.005447 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.006305 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.015410 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.021186 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006231 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005472 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010260 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.014014 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.007619 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008380 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006378 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008168 | | 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | -0.004940 | | 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | 0.004787 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013919 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.014016 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015226 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.008726 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.008324 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008252 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008022 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005301 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.006209 | | 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005514 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010260 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.014014 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.007619 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008380 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006378 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008168 | | 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.004940 | | 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004787 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013919 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.015226 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008324 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008022 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.014016 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.008726 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005301 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.006209 | | 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.005514 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.014034 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.015643 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011052 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.012170 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.005145 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005617 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.006425 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.006989 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.005460 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.005191 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010095 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.011431 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.004932 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.005447 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.016841 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017514 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.008681 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009759 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.016841 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017514 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.008681 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009759 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.006305 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.015410 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.021186 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006231 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005472 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.004752 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 : -111.1185411024287077 Iter. 1: Coupled cluster CCSD energy : -111.1248082979301159 Iter. 2: Coupled cluster CCSD energy : -111.1289291756065438 Iter. 3: Coupled cluster CCSD energy : -111.1288621052342904 Iter. 4: Coupled cluster CCSD energy : -111.1288063158221746 Iter. 5: Coupled cluster CCSD energy : -111.1288137677277064 Iter. 6: Coupled cluster CCSD energy : -111.1288140572415557 Iter. 7: Coupled cluster CCSD energy : -111.1288137672276406 Iter. 8: Coupled cluster CCSD energy : -111.1288137590143918 CCSD energy converged to within 0.10D-07 is -111.128813759014 Final 2-norm of the CC vector function: 2.57442412D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6981592253 Total RSTAR energy: -111.1185411024 Total CCSD energy: -111.1288137590 +--------------------------------------------+ ! 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 0.4195815453 11.4173946371 2 0.4686075412 12.7514598462 3 0.6117526036 16.6466351384 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.709232213694150 @@ 1 2 -110.660206217852917 @@ 1 3 -110.517061155400512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1247 % Double Excitation Contribution : 3.8753 % ||T1||/||T2|| : 4.9804 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 | | 0.972774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.063973 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085408 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.046005 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.049348 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.039708 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.043023 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.043023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196086 Printed all double excitations greater than 0.039372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3843 % Double Excitation Contribution : 3.6157 % ||T1||/||T2|| : 5.1630 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 | | 0.966754 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.059715 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.103272 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059246 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.051688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8297 % Double Excitation Contribution : 4.1703 % ||T1||/||T2|| : 4.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.959026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.053935 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099499 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.055537 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.051963 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.042385 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.042385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040843 -------------------------- 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 0.3902529108 10.6193218944 2 0.4362451784 11.8708351595 3 0.5924423868 16.1211774104 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.738560848229810 @@ 1 2 -110.692568580602526 @@ 1 3 -110.536371372182288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2861 % Double Excitation Contribution (+/-): 0.1316 % / 0.5823 % ||T1||/||T2|| : 11.7932 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 | | 0.847115 | | 1 1 | 2 5 | 222 | | -0.492186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.022128 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020998 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.017512 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.017512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0804 % Double Excitation Contribution (+/-): 0.1313 % / 0.7883 % ||T1||/||T2|| : 10.3797 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 | | 0.490563 | | 1 1 | 2 5 | 222 | | 0.833856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.047008 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9776 % Double Excitation Contribution (+/-): 0.1930 % / 0.8294 % ||T1||/||T2|| : 9.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.383154 | | 1 1 | 3 5 | 223 | | 0.877442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.028629 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.033714 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.021808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020223 ******************************************************************************* -------------------------- 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 0.4060732562 11.0498153905 2 0.5748948960 15.6436858948 3 0.6513958661 17.7253831857 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.722740502862209 @@ 2 2 -110.553918863037040 @@ 2 3 -110.477417892898430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5403 % Double Excitation Contribution : 4.4597 % ||T1||/||T2|| : 4.6285 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 | | 0.969330 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.079292 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.106696 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.046822 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.066019 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.045278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6479 % Double Excitation Contribution : 3.3521 % ||T1||/||T2|| : 5.3695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.959698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043177 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.058022 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.039443 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.040138 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055513 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.038437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6449 % Double Excitation Contribution : 4.3551 % ||T1||/||T2|| : 4.6863 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 | | 0.951289 | | 2 1 | 3 4 | 96 | | -0.204113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057502 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.051384 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051451 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.044238 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.054462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041738 ******************************************************************************* -------------------------- 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 0.3731482655 10.1538808205 2 0.5131770497 13.9642578675 3 0.6430398223 17.4980036678 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.755665493487513 @@ 2 2 -110.615636709302265 @@ 2 3 -110.485773936682705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2204 % Double Excitation Contribution (+/-): 0.1009 % / 0.6787 % ||T1||/||T2|| : 11.2815 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 | | 0.925996 | | 2 1 | 2 5 | 126 | | -0.264665 | | 2 1 | 3 5 | 127 | | -0.248131 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024692 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.037579 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.022961 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.019609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0937 % Double Excitation Contribution (+/-): 0.1396 % / 0.7667 % ||T1||/||T2|| : 10.4566 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 | | 0.321390 | | 2 1 | 2 5 | 126 | | 0.877259 | | 2 1 | 3 5 | 127 | | 0.285314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029553 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5381 % Double Excitation Contribution (+/-): 0.3795 % / 1.0824 % ||T1||/||T2|| : 8.2101 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 | | 0.947442 | | 2 1 | 3 4 | 96 | | -0.245656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.027053 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025130 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025608 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.025563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024182 ******************************************************************************* -------------------------- 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 0.4060732562 11.0498153905 2 0.5748948960 15.6436858948 3 0.6513958661 17.7253831857 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.722740502862138 @@ 3 2 -110.553918863037623 @@ 3 3 -110.477417892898387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5403 % Double Excitation Contribution : 4.4597 % ||T1||/||T2|| : 4.6285 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 | | 0.969330 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.079292 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.106696 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.046822 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.066019 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.045278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6479 % Double Excitation Contribution : 3.3521 % ||T1||/||T2|| : 5.3695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.959698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043177 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.058022 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.039443 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.040138 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.038437 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6449 % Double Excitation Contribution : 4.3551 % ||T1||/||T2|| : 4.6863 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 | | 0.951289 | | 3 1 | 3 4 | 96 | | -0.204113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057502 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.051384 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044238 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054462 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.051451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041738 ******************************************************************************* -------------------------- 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 0.3731482655 10.1538808205 2 0.5131770497 13.9642578674 3 0.6430398223 17.4980036678 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.755665493487456 @@ 3 2 -110.615636709302564 @@ 3 3 -110.485773936682662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2204 % Double Excitation Contribution (+/-): 0.1009 % / 0.6787 % ||T1||/||T2|| : 11.2815 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 | | 0.925996 | | 3 1 | 2 5 | 126 | | -0.264665 | | 3 1 | 3 5 | 127 | | -0.248131 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024692 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.037579 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.022961 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.019609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0937 % Double Excitation Contribution (+/-): 0.1396 % / 0.7667 % ||T1||/||T2|| : 10.4566 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 | | 0.321390 | | 3 1 | 2 5 | 126 | | 0.877259 | | 3 1 | 3 5 | 127 | | 0.285314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029553 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5381 % Double Excitation Contribution (+/-): 0.3795 % / 1.0824 % ||T1||/||T2|| : 8.2101 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 | | 0.947442 | | 3 1 | 3 4 | 96 | | -0.245656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.027053 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025130 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025563 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.025608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024182 ******************************************************************************* -------------------------- 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 0.7038816694 19.1535945453 2 0.8721885737 23.7334583835 3 0.8767303977 23.8570477016 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.424932089580622 @@ 4 2 -110.256625185278054 @@ 4 3 -110.252083361269200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9523 % Double Excitation Contribution : 5.0477 % ||T1||/||T2|| : 4.3372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.971946 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.059811 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.044961 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.044961 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.070467 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.080684 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054824 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.054652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194887 Printed all double excitations greater than 0.044934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2775 % Double Excitation Contribution : 6.7225 % ||T1||/||T2|| : 3.7250 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 | | 0.655211 | | 3 2 | 1 1 | 81 | | 0.655211 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.084674 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.070877 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.064663 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.070877 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.064663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.193161 Printed all double excitations greater than 0.051856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1263 % Double Excitation Contribution : 4.8737 % ||T1||/||T2|| : 4.4180 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 | | 0.661585 | | 3 2 | 1 1 | 81 | | -0.661585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.053783 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.053783 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.044946 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.044946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044153 ******************************************************************************* -------------------------- 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 0.6871866529 18.6993000357 2 0.8655089482 23.5516965269 3 0.8727569182 23.7489238228 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.441627106127484 @@ 4 2 -110.263304810805252 @@ 4 3 -110.256056840822708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.1115 % / 0.7902 % ||T1||/||T2|| : 10.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.987807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.028727 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038610 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.019730 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4997 % Double Excitation Contribution (+/-): 0.3377 % / 1.1626 % ||T1||/||T2|| : 8.1028 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 | | 0.658806 | | 3 2 | 1 1 | 81 | | 0.658806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025417 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6317 % Double Excitation Contribution (+/-): 0.3633 % / 2.0050 % ||T1||/||T2|| : 6.4207 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 | | 0.665479 | | 3 2 | 1 1 | 81 | | -0.665479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051600 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.041500 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.037634 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.041500 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.037634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030778 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 : -111.1288137590143918 Iter. 1: Coupled cluster CC3 energy : -111.1384034143069357 Iter. 2: Coupled cluster CC3 energy : -111.1385002554369805 Iter. 3: Coupled cluster CC3 energy : -111.1386578552200177 Iter. 4: Coupled cluster CC3 energy : -111.1386752140532082 Iter. 5: Coupled cluster CC3 energy : -111.1386692692783242 Iter. 6: Coupled cluster CC3 energy : -111.1386697842330165 Iter. 7: Coupled cluster CC3 energy : -111.1386699173478689 Iter. 8: Coupled cluster CC3 energy : -111.1386698819050451 Iter. 9: Coupled cluster CC3 energy : -111.1386698843307101 CC3 energy converged to within 0.10D-07 is -111.138669884331 Final 2-norm of the CC vector function: 1.98673425D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -110.6981592253 Total RSTAR energy: -111.1288137590 Total CC3 energy: -111.1386698843 +--------------------------------------------+ ! 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= 0.611753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177584797 11.3677864969 2 0.4668607488 12.7039272070 3 0.6099360018 16.5972028872 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.720911404675363 @@ 1 2 -110.671809135571365 @@ 1 3 -110.528733882576233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2338 % Double Excitation Contribution : 4.7662 % ||T1||/||T2|| : 4.4700 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 | | 0.968322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074677 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095063 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051263 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050783 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049429 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8106 % Double Excitation Contribution : 4.1894 % ||T1||/||T2|| : 4.7822 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 | | 0.964029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064601 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112252 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061830 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.054043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9476 % Double Excitation Contribution : 5.0524 % ||T1||/||T2|| : 4.3350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.954901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.062126 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111350 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.058485 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.055244 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.048364 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.048364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044955 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= 0.609936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417758 11.367778 2 0.466860 12.703907 3 0.609936 16.597206 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.528733751865786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2338 % Double Excitation Contribution : 4.7662 % ||T1||/||T2|| : 4.4700 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 | | 0.968322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074677 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095063 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051263 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050783 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049429 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8106 % Double Excitation Contribution : 4.1894 % ||T1||/||T2|| : 4.7822 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 | | 0.964029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064601 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112252 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061830 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.054043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9476 % Double Excitation Contribution : 5.0524 % ||T1||/||T2|| : 4.3350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.954901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.062126 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111350 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.058485 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.055244 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.048364 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.048364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044955 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= 0.466860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417822 11.369520 2 0.466888 12.704656 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.671782343455348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2782 % Double Excitation Contribution : 4.7218 % ||T1||/||T2|| : 4.4921 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 | | 0.968549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074062 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094534 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051014 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050737 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049142 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195221 Printed all double excitations greater than 0.043459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8373 % Double Excitation Contribution : 4.1627 % ||T1||/||T2|| : 4.7982 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 | | 0.964175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064343 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111781 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061748 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.053970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040805 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417844 11.370114 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.720825884693298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2921 % Double Excitation Contribution : 4.7079 % ||T1||/||T2|| : 4.4990 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 | | 0.968619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.073870 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094365 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.050942 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050722 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049049 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195235 Printed all double excitations greater than 0.043395 -------------------------- 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= 0.592442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3897133849 10.6046406496 2 0.4356516609 11.8546847264 3 0.5913423264 16.0912432438 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -110.748956499382160 @@ 1 2 -110.703018223432025 @@ 1 3 -110.547327557913320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1367 % Double Excitation Contribution (+/-): 0.1642 % / 0.6992 % ||T1||/||T2|| : 10.7158 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 | | 0.851360 | | 1 1 | 2 5 | 222 | | -0.483432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025690 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022512 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020119 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8872 % Double Excitation Contribution (+/-): 0.1630 % / 0.9497 % ||T1||/||T2|| : 9.4268 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 | | 0.472087 | | 1 1 | 2 5 | 222 | | 0.843685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053258 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7315 % Double Excitation Contribution (+/-): 0.2430 % / 1.0255 % ||T1||/||T2|| : 8.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.367031 | | 1 1 | 3 5 | 223 | | 0.884148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.033582 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.038005 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.023087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022525 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= 0.591342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389713 10.604619 2 0.435651 11.854653 3 0.591341 16.091209 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.547328827071965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1366 % Double Excitation Contribution (+/-): 0.1642 % / 0.6992 % ||T1||/||T2|| : 10.7158 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 | | 0.851362 | | 1 1 | 2 5 | 222 | | -0.483427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025691 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022512 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020119 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8872 % Double Excitation Contribution (+/-): 0.1630 % / 0.9497 % ||T1||/||T2|| : 9.4268 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 | | 0.472085 | | 1 1 | 2 5 | 222 | | 0.843686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053258 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7315 % Double Excitation Contribution (+/-): 0.2430 % / 1.0255 % ||T1||/||T2|| : 8.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.367031 | | 1 1 | 3 5 | 223 | | 0.884148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.033582 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.038005 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.023087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022525 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= 0.435651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389729 10.605066 2 0.435652 11.854690 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -110.703018047136950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1436 % Double Excitation Contribution (+/-): 0.1626 % / 0.6938 % ||T1||/||T2|| : 10.7595 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 | | 0.851160 | | 1 1 | 2 5 | 222 | | -0.483865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025473 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022439 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020002 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8970 % Double Excitation Contribution (+/-): 0.1615 % / 0.9415 % ||T1||/||T2|| : 9.4690 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 | | 0.473008 | | 1 1 | 2 5 | 222 | | 0.843237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.052885 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021005 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389734 10.605209 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -110.748935625500721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1452 % Double Excitation Contribution (+/-): 0.1623 % / 0.6925 % ||T1||/||T2|| : 10.7698 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 | | 0.851181 | | 1 1 | 2 5 | 222 | | -0.483848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025430 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022424 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019976 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018491 ******************************************************************************* -------------------------- 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= 0.651396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4045817018 11.0092281311 2 0.5734957539 15.6056133018 3 0.6484252466 17.6445485162 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.734088182563866 @@ 2 2 -110.565174130442557 @@ 2 3 -110.490244637746727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6714 % Double Excitation Contribution : 5.3286 % ||T1||/||T2|| : 4.2150 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 | | 0.964814 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090619 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117404 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050456 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068490 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9870 % Double Excitation Contribution : 4.0130 % ||T1||/||T2|| : 4.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.956624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062762 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1586 % Double Excitation Contribution : 5.8414 % ||T1||/||T2|| : 4.0149 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 | | 0.943858 | | 2 1 | 3 4 | 96 | | -0.202189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060511 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.054343 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.063652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048338 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= 0.648425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404582 11.009229 2 0.573497 15.605640 3 0.648422 17.644457 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.490247997510025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6714 % Double Excitation Contribution : 5.3286 % ||T1||/||T2|| : 4.2150 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 | | 0.964815 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090619 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117404 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050456 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068490 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9870 % Double Excitation Contribution : 4.0130 % ||T1||/||T2|| : 4.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.956624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062762 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1586 % Double Excitation Contribution : 5.8414 % ||T1||/||T2|| : 4.0149 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 | | 0.943858 | | 2 1 | 3 4 | 96 | | -0.202189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060511 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.054343 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.063652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048338 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= 0.573497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404602 11.009793 2 0.573540 15.606805 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.565130321790861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6947 % Double Excitation Contribution : 5.3053 % ||T1||/||T2|| : 4.2248 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 | | 0.964938 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090282 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117092 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050372 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068445 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194622 Printed all double excitations greater than 0.046066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0018 % Double Excitation Contribution : 3.9982 % ||T1||/||T2|| : 4.9001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.956708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049831 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065212 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042924 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042373 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062619 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039991 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404648 11.011038 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.734021678021463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7416 % Double Excitation Contribution : 5.2584 % ||T1||/||T2|| : 4.2447 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 | | 0.965187 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.089607 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116475 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050195 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068352 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194671 Printed all double excitations greater than 0.045862 ******************************************************************************* -------------------------- 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= 0.643040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728135281 10.1447721524 2 0.5123044982 13.9405145332 3 0.6403543037 17.4249269893 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -110.765856356208886 @@ 2 2 -110.626365386123325 @@ 2 3 -110.498315580601684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0721 % Double Excitation Contribution (+/-): 0.1232 % / 0.8047 % ||T1||/||T2|| : 10.3332 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 | | 0.925933 | | 2 1 | 2 5 | 126 | | -0.262373 | | 2 1 | 3 5 | 127 | | -0.247692 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.028130 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041464 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023931 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9008 % Double Excitation Contribution (+/-): 0.1673 % / 0.9319 % ||T1||/||T2|| : 9.4855 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 | | 0.318519 | | 2 1 | 2 5 | 126 | | 0.877622 | | 2 1 | 3 5 | 127 | | 0.284341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0148 % Double Excitation Contribution (+/-): 0.5283 % / 1.4569 % ||T1||/||T2|| : 7.0265 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 | | 0.945199 | | 2 1 | 3 4 | 96 | | -0.244234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034421 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033541 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030214 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.030027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028180 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= 0.640354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372812 10.144721 2 0.512303 13.940481 3 0.640355 17.424944 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -110.498314942016492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0721 % Double Excitation Contribution (+/-): 0.1232 % / 0.8047 % ||T1||/||T2|| : 10.3332 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 | | 0.925934 | | 2 1 | 2 5 | 126 | | -0.262369 | | 2 1 | 3 5 | 127 | | -0.247690 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.028130 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041464 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023932 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9008 % Double Excitation Contribution (+/-): 0.1673 % / 0.9319 % ||T1||/||T2|| : 9.4856 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 | | 0.318509 | | 2 1 | 2 5 | 126 | | 0.877625 | | 2 1 | 3 5 | 127 | | 0.284344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.5282 % / 1.4566 % ||T1||/||T2|| : 7.0274 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 | | 0.945201 | | 2 1 | 3 4 | 96 | | -0.244239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034412 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033535 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030210 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.030023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 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= 0.512303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372821 10.144967 2 0.512363 13.942100 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -110.626307105775922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0783 % Double Excitation Contribution (+/-): 0.1222 % / 0.7995 % ||T1||/||T2|| : 10.3677 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 | | 0.925984 | | 2 1 | 2 5 | 126 | | -0.262387 | | 2 1 | 3 5 | 127 | | -0.247615 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027964 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041280 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023902 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.1663 % / 0.9254 % ||T1||/||T2|| : 9.5181 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 | | 0.318386 | | 2 1 | 2 5 | 126 | | 0.877715 | | 2 1 | 3 5 | 127 | | 0.284363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034270 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372833 10.145299 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -110.765836978228151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0842 % Double Excitation Contribution (+/-): 0.1214 % / 0.7944 % ||T1||/||T2|| : 10.4018 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 | | 0.926049 | | 2 1 | 2 5 | 126 | | -0.262363 | | 2 1 | 3 5 | 127 | | -0.247524 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027803 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041099 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023869 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019139 ******************************************************************************* -------------------------- 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= 0.651396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4045817018 11.0092281311 2 0.5734957539 15.6056133018 3 0.6484252466 17.6445485162 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.734088182563994 @@ 3 2 -110.565174130442230 @@ 3 3 -110.490244637746798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6714 % Double Excitation Contribution : 5.3286 % ||T1||/||T2|| : 4.2150 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 | | 0.964814 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090619 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117404 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050456 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068490 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9870 % Double Excitation Contribution : 4.0130 % ||T1||/||T2|| : 4.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.956624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043833 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1586 % Double Excitation Contribution : 5.8414 % ||T1||/||T2|| : 4.0149 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 | | 0.943858 | | 3 1 | 3 4 | 96 | | -0.202189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.054343 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063652 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048338 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= 0.648425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404582 11.009229 2 0.573497 15.605640 3 0.648422 17.644457 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.490247997510082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6714 % Double Excitation Contribution : 5.3286 % ||T1||/||T2|| : 4.2150 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 | | 0.964815 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090619 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117404 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050456 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068490 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9870 % Double Excitation Contribution : 4.0130 % ||T1||/||T2|| : 4.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.956624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043833 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1586 % Double Excitation Contribution : 5.8414 % ||T1||/||T2|| : 4.0149 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 | | 0.943858 | | 3 1 | 3 4 | 96 | | -0.202189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.054343 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063652 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048338 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= 0.573497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404602 11.009793 2 0.573540 15.606805 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.565130321790519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6947 % Double Excitation Contribution : 5.3053 % ||T1||/||T2|| : 4.2248 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 | | 0.964938 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090282 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117092 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050372 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068445 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194622 Printed all double excitations greater than 0.046066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0018 % Double Excitation Contribution : 3.9982 % ||T1||/||T2|| : 4.9001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.956708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049831 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065212 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042924 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042373 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043720 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039991 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404648 11.011038 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.734021678021591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7416 % Double Excitation Contribution : 5.2584 % ||T1||/||T2|| : 4.2447 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 | | 0.965187 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.089607 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116475 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050195 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068352 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194671 Printed all double excitations greater than 0.045862 ******************************************************************************* -------------------------- 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= 0.643040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728135281 10.1447721524 2 0.5123044982 13.9405145332 3 0.6403543037 17.4249269893 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -110.765856356208928 @@ 3 2 -110.626365386123254 @@ 3 3 -110.498315580601741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0721 % Double Excitation Contribution (+/-): 0.1232 % / 0.8047 % ||T1||/||T2|| : 10.3332 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 | | 0.925933 | | 3 1 | 2 5 | 126 | | -0.262373 | | 3 1 | 3 5 | 127 | | -0.247692 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.028130 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041464 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023931 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9008 % Double Excitation Contribution (+/-): 0.1673 % / 0.9319 % ||T1||/||T2|| : 9.4855 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 | | 0.318519 | | 3 1 | 2 5 | 126 | | 0.877622 | | 3 1 | 3 5 | 127 | | 0.284341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0148 % Double Excitation Contribution (+/-): 0.5283 % / 1.4569 % ||T1||/||T2|| : 7.0265 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 | | 0.945199 | | 3 1 | 3 4 | 96 | | -0.244234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034421 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033541 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030027 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028180 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= 0.640354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372812 10.144721 2 0.512303 13.940481 3 0.640355 17.424944 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -110.498314942016535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0721 % Double Excitation Contribution (+/-): 0.1232 % / 0.8047 % ||T1||/||T2|| : 10.3332 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 | | 0.925934 | | 3 1 | 2 5 | 126 | | -0.262369 | | 3 1 | 3 5 | 127 | | -0.247690 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.028130 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041464 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023932 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9008 % Double Excitation Contribution (+/-): 0.1673 % / 0.9319 % ||T1||/||T2|| : 9.4856 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 | | 0.318509 | | 3 1 | 2 5 | 126 | | 0.877625 | | 3 1 | 3 5 | 127 | | 0.284344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.5282 % / 1.4566 % ||T1||/||T2|| : 7.0274 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 | | 0.945201 | | 3 1 | 3 4 | 96 | | -0.244239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034412 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033535 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030023 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 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= 0.512303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372821 10.144967 2 0.512363 13.942100 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -110.626307105775851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0783 % Double Excitation Contribution (+/-): 0.1222 % / 0.7995 % ||T1||/||T2|| : 10.3677 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 | | 0.925984 | | 3 1 | 2 5 | 126 | | -0.262387 | | 3 1 | 3 5 | 127 | | -0.247615 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027964 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041280 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023902 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.1663 % / 0.9254 % ||T1||/||T2|| : 9.5181 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 | | 0.318386 | | 3 1 | 2 5 | 126 | | 0.877715 | | 3 1 | 3 5 | 127 | | 0.284363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034270 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372833 10.145299 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -110.765836978228208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0842 % Double Excitation Contribution (+/-): 0.1214 % / 0.7944 % ||T1||/||T2|| : 10.4018 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 | | 0.926049 | | 3 1 | 2 5 | 126 | | -0.262363 | | 3 1 | 3 5 | 127 | | -0.247524 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027803 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041099 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023869 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019139 ******************************************************************************* -------------------------- 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= 0.876730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7013929538 19.0858731481 2 0.8654075737 23.5489379849 3 0.8721413908 23.7321744708 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.437276930528583 @@ 4 2 -110.273262310677211 @@ 4 3 -110.266528493517711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4797 % Double Excitation Contribution : 6.5203 % ||T1||/||T2|| : 3.7864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.964345 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081342 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052294 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056784 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052294 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056784 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078742 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086858 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057951 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193370 Printed all double excitations greater than 0.051070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4102 % Double Excitation Contribution : 11.5898 % ||T1||/||T2|| : 2.7619 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 | | 0.637531 | | 3 2 | 1 1 | 81 | | 0.637531 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146640 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102718 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093919 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102718 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.188053 Printed all double excitations greater than 0.068088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0153 % Double Excitation Contribution : 6.9847 % ||T1||/||T2|| : 3.6492 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 | | 0.655520 | | 3 2 | 1 1 | 81 | | -0.655520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074548 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056672 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074548 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056672 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.058054 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.058054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052857 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= 0.872141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701395 19.085939 2 0.865418 23.549211 3 0.872145 23.732277 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.266524715962049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4801 % Double Excitation Contribution : 6.5199 % ||T1||/||T2|| : 3.7865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.964347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081333 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052288 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056780 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052288 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056780 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078743 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086859 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057951 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193370 Printed all double excitations greater than 0.051068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4141 % Double Excitation Contribution : 11.5859 % ||T1||/||T2|| : 2.7625 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 | | 0.637545 | | 3 2 | 1 1 | 81 | | 0.637545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146611 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102703 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093911 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102703 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.188058 Printed all double excitations greater than 0.068076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0178 % Double Excitation Contribution : 6.9822 % ||T1||/||T2|| : 3.6500 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 | | 0.655530 | | 3 2 | 1 1 | 81 | | -0.655530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074538 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056665 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074538 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056665 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.058034 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.058034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.192891 Printed all double excitations greater than 0.052848 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= 0.865418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701402 19.086112 2 0.865430 23.549543 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.273240065628883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4852 % Double Excitation Contribution : 6.5148 % ||T1||/||T2|| : 3.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.964374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081239 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052249 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056747 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052249 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056747 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078716 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086843 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057941 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4366 % Double Excitation Contribution : 11.5634 % ||T1||/||T2|| : 2.7655 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 | | 0.637621 | | 3 2 | 1 1 | 81 | | 0.637621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146301 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102568 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093797 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102568 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.188081 Printed all double excitations greater than 0.068010 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701513 19.089148 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701513 19.089146 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.437156639826412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5677 % Double Excitation Contribution : 6.4323 % ||T1||/||T2|| : 3.8140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.964801 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.079826 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.051611 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056138 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.051611 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056138 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078272 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086531 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057821 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050724 ******************************************************************************* -------------------------- 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= 0.872757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6864585529 18.6794874274 2 0.8616797975 23.4475000362 3 0.8644982818 23.5241948936 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.452211331422930 @@ 4 2 -110.276990086812091 @@ 4 3 -110.274171602577766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9147 % Double Excitation Contribution (+/-): 0.1356 % / 0.9496 % ||T1||/||T2|| : 9.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.986989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8594 % Double Excitation Contribution (+/-): 0.4824 % / 1.6582 % ||T1||/||T2|| : 6.7614 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 | | 0.658963 | | 3 2 | 1 1 | 81 | | 0.658963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034710 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2659 % Double Excitation Contribution (+/-): 0.5184 % / 4.2158 % ||T1||/||T2|| : 4.4859 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 | | 0.656941 | | 3 2 | 1 1 | 81 | | -0.656941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.099953 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.066412 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.060443 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.066412 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.060443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043516 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= 0.864498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686453 18.679336 2 0.861683 23.447586 3 0.864516 23.524690 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.274153401877243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9147 % Double Excitation Contribution (+/-): 0.1356 % / 0.9496 % ||T1||/||T2|| : 9.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.986988 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8610 % Double Excitation Contribution (+/-): 0.4820 % / 1.6571 % ||T1||/||T2|| : 6.7639 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 | | 0.658973 | | 3 2 | 1 1 | 81 | | 0.658973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034697 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2694 % Double Excitation Contribution (+/-): 0.5178 % / 4.2128 % ||T1||/||T2|| : 4.4877 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 | | 0.656955 | | 3 2 | 1 1 | 81 | | -0.656955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.099903 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.066393 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.060431 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.066393 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.060431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043500 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= 0.861683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686451 18.679284 2 0.861676 23.447388 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.276994215793181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9147 % Double Excitation Contribution (+/-): 0.1356 % / 0.9496 % ||T1||/||T2|| : 9.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.986988 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8610 % Double Excitation Contribution (+/-): 0.4820 % / 1.6571 % ||T1||/||T2|| : 6.7639 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 | | 0.658973 | | 3 2 | 1 1 | 81 | | 0.658973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034697 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029251 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686486 18.680240 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.452183676252034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9247 % Double Excitation Contribution (+/-): 0.1343 % / 0.9410 % ||T1||/||T2|| : 9.5915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.987036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032564 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042346 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021237 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020739 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -110.6981592253 Total MP2 energy: -111.1171707262 Total CC2 energy: -111.1185411024 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4202484 | 11.43554 | 92233.865 | 97.02 | | ^1A1 | 2 | 0.4712873 | 12.82438 | 103435.603 | 97.53 | | ^1A1 | 3 | 0.6130076 | 16.68079 | 134539.622 | 96.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3904790 | 10.62547 | 85700.226 | 99.43 | | ^3A1 | 2 | 0.4369637 | 11.89039 | 95902.439 | 99.27 | | ^3A1 | 3 | 0.5924634 | 16.12175 | 130030.688 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4084071 | 11.11332 | 89634.989 | 96.67 | | ^1B1 | 2 | 0.5764467 | 15.68591 | 126515.416 | 97.51 | | ^1B1 | 3 | 0.6436674 | 17.51508 | 141268.675 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3747105 | 10.19639 | 82239.455 | 99.43 | | ^3B1 | 2 | 0.5147624 | 14.00740 | 112977.283 | 99.32 | | ^3B1 | 3 | 0.6364234 | 17.31796 | 139678.787 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4084071 | 11.11332 | 89634.989 | 96.67 | | ^1B2 | 2 | 0.5764467 | 15.68591 | 126515.416 | 97.51 | | ^1B2 | 3 | 0.6436674 | 17.51508 | 141268.675 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3747105 | 10.19639 | 82239.455 | 99.43 | | ^3B2 | 2 | 0.5147624 | 14.00740 | 112977.283 | 99.32 | | ^3B2 | 3 | 0.6364234 | 17.31796 | 139678.787 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7094687 | 19.30562 | 155710.369 | 96.91 | | ^1A2 | 2 | 0.8743743 | 23.79294 | 191902.984 | 96.04 | | ^1A2 | 3 | 0.8761326 | 23.84078 | 192288.875 | 96.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6911757 | 18.80785 | 151695.532 | 99.41 | | ^3A2 | 2 | 0.8658045 | 23.55974 | 190022.130 | 98.72 | | ^3A2 | 3 | 0.8763383 | 23.84638 | 192334.032 | 98.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.6982926871 2 ^1A1 -110.6472538115 3 ^1A1 -110.5055334731 1 ^3A1 -110.7280621381 2 ^3A1 -110.6815774351 3 ^3A1 -110.5260776880 1 ^1B1 -110.7101340393 2 ^1B1 -110.5420944476 3 ^1B1 -110.4748736534 1 ^3B1 -110.7438305690 2 ^3B1 -110.6037787185 3 ^3B1 -110.4821177134 1 ^1B2 -110.7101340393 2 ^1B2 -110.5420944476 3 ^1B2 -110.4748736534 1 ^3B2 -110.7438305690 2 ^3B2 -110.6037787185 3 ^3B2 -110.4821177134 1 ^1A2 -110.4090724510 2 ^1A2 -110.2441667631 3 ^1A2 -110.2424085167 1 ^3A2 -110.4273653952 2 ^3A2 -110.2527365652 3 ^3A2 -110.2422027643 Total SCF energy: -110.6981592253 Total RSTAR energy: -111.1185411024 Total CCSD energy: -111.1288137590 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4195815 | 11.41739 | 92087.504 | 96.12 | | ^1A1 | 2 | 0.4686075 | 12.75146 | 102847.466 | 96.38 | | ^1A1 | 3 | 0.6117526 | 16.64664 | 134264.176 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3902529 | 10.61932 | 85650.613 | 99.29 | | ^3A1 | 2 | 0.4362452 | 11.87084 | 95744.749 | 99.08 | | ^3A1 | 3 | 0.5924424 | 16.12118 | 130026.073 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4060733 | 11.04982 | 89122.777 | 95.54 | | ^1B1 | 2 | 0.5748949 | 15.64369 | 126174.844 | 96.65 | | ^1B1 | 3 | 0.6513959 | 17.72538 | 142964.866 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3731483 | 10.15388 | 81896.577 | 99.22 | | ^3B1 | 2 | 0.5131770 | 13.96426 | 112629.343 | 99.09 | | ^3B1 | 3 | 0.6430398 | 17.49800 | 141130.927 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4060733 | 11.04982 | 89122.777 | 95.54 | | ^1B2 | 2 | 0.5748949 | 15.64369 | 126174.844 | 96.65 | | ^1B2 | 3 | 0.6513959 | 17.72538 | 142964.866 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3731483 | 10.15388 | 81896.577 | 99.22 | | ^3B2 | 2 | 0.5131770 | 13.96426 | 112629.343 | 99.09 | | ^3B2 | 3 | 0.6430398 | 17.49800 | 141130.927 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7038817 | 19.15359 | 154484.168 | 94.95 | | ^1A2 | 2 | 0.8721886 | 23.73346 | 191423.264 | 93.28 | | ^1A2 | 3 | 0.8767304 | 23.85705 | 192420.079 | 95.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6871867 | 18.69930 | 150820.036 | 99.10 | | ^3A2 | 2 | 0.8655089 | 23.55170 | 189957.256 | 98.50 | | ^3A2 | 3 | 0.8727569 | 23.74892 | 191548.001 | 97.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.7092322137 2 ^1A1 -110.6602062179 3 ^1A1 -110.5170611554 1 ^3A1 -110.7385608482 2 ^3A1 -110.6925685806 3 ^3A1 -110.5363713722 1 ^1B1 -110.7227405029 2 ^1B1 -110.5539188630 3 ^1B1 -110.4774178929 1 ^3B1 -110.7556654935 2 ^3B1 -110.6156367093 3 ^3B1 -110.4857739367 1 ^1B2 -110.7227405029 2 ^1B2 -110.5539188630 3 ^1B2 -110.4774178929 1 ^3B2 -110.7556654935 2 ^3B2 -110.6156367093 3 ^3B2 -110.4857739367 1 ^1A2 -110.4249320896 2 ^1A2 -110.2566251853 3 ^1A2 -110.2520833613 1 ^3A2 -110.4416271061 2 ^3A2 -110.2633048108 3 ^3A2 -110.2560568408 Total SCF energy: -110.6981592253 Total RSTAR energy: -111.1288137590 Total CC3 energy: -111.1386698843 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4178440 | 11.37011 | 91706.157 | 95.29 | | ^1A1 | 2 | 0.4668875 | 12.70466 | 102469.970 | 95.84 | | ^1A1 | 3 | 0.6099361 | 16.59721 | 133865.507 | 94.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3897343 | 10.60521 | 85536.782 | 99.15 | | ^3A1 | 2 | 0.4356518 | 11.85469 | 95614.525 | 98.90 | | ^3A1 | 3 | 0.5913411 | 16.09121 | 129784.359 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4046482 | 11.01104 | 88810.015 | 94.74 | | ^1B1 | 2 | 0.5735396 | 15.60681 | 125877.383 | 96.00 | | ^1B1 | 3 | 0.6484219 | 17.64446 | 142312.153 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3728329 | 10.14530 | 81827.364 | 99.08 | | ^3B1 | 2 | 0.5123628 | 13.94210 | 112450.631 | 98.91 | | ^3B1 | 3 | 0.6403549 | 17.42494 | 140541.664 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4046482 | 11.01104 | 88810.015 | 94.74 | | ^1B2 | 2 | 0.5735396 | 15.60681 | 125877.383 | 96.00 | | ^1B2 | 3 | 0.6484219 | 17.64446 | 142312.153 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3728329 | 10.14530 | 81827.364 | 99.08 | | ^3B2 | 2 | 0.5123628 | 13.94210 | 112450.631 | 98.91 | | ^3B2 | 3 | 0.6403549 | 17.42494 | 140541.664 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7015132 | 19.08915 | 153964.359 | 93.57 | | ^1A2 | 2 | 0.8654298 | 23.54954 | 189939.889 | 88.44 | | ^1A2 | 3 | 0.8721452 | 23.73228 | 191413.738 | 93.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6864862 | 18.68024 | 150666.306 | 98.92 | | ^3A2 | 2 | 0.8616757 | 23.44739 | 189115.948 | 97.86 | | ^3A2 | 3 | 0.8645165 | 23.52469 | 189739.435 | 95.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -110.7208258847 2 ^1A1 -110.6717823435 3 ^1A1 -110.5287337519 1 ^3A1 -110.7489356255 2 ^3A1 -110.7030180471 3 ^3A1 -110.5473288271 1 ^1B1 -110.7340216780 2 ^1B1 -110.5651303218 3 ^1B1 -110.4902479975 1 ^3B1 -110.7658369782 2 ^3B1 -110.6263071058 3 ^3B1 -110.4983149420 1 ^1B2 -110.7340216780 2 ^1B2 -110.5651303218 3 ^1B2 -110.4902479975 1 ^3B2 -110.7658369782 2 ^3B2 -110.6263071058 3 ^3B2 -110.4983149420 1 ^1A2 -110.4371566398 2 ^1A2 -110.2732400656 3 ^1A2 -110.2665247160 1 ^3A2 -110.4521836763 2 ^3A2 -110.2769942158 3 ^3A2 -110.2741534019 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 57092.811 14386.309 Date and time (Linux) : Wed Jan 22 17:54:26 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 51 minutes 40 seconds Total wall time used in DALTON: 3 hours 59 minutes 48 seconds Date and time (Linux) : Wed Jan 22 17:54:26 2020 Host name : nazare040.cluster