************************************************************************ *************** 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 15:21:46 2020 Host name : nazare066.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 0.90016348 Isotope 1 6 : 0.00000000 0.00000000 -1.19983652 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1998365239 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.466909 0.000000 1.000000 0.000000 IC 8.466909 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 59688.73 MHz ( 1.991002 cm-1) @ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412 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 4.31 seconds Total CPU time used in HERMIT: 4.62 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.686325 -11.350468 -1.586215 -0.796010 -0.452965 -0.132918 Huckel EWMO eigenvalues for symmetry : 2 -0.720581 -0.302519 Huckel EWMO eigenvalues for symmetry : 3 -0.720581 -0.302519 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:21:47 2020 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -112.489123718 2.70D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.005871 @ MULPOP C 0.27; O -0.27; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.775834376 5.57D-01 -2.87D-01 5 1 1 0 Virial theorem: -V/T = 1.996894 @ MULPOP C 0.20; O -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.789212616 1.19D-01 -1.34D-02 5 1 1 0 Virial theorem: -V/T = 2.000338 @ MULPOP C 0.19; O -0.19; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.790459417 3.20D-02 -1.25D-03 5 1 1 0 Virial theorem: -V/T = 2.000652 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 5 -112.790524910 2.28D-02 -6.55D-05 5 1 1 0 Virial theorem: -V/T = 2.000312 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 6 -112.790547166 2.57D-03 -2.23D-05 5 1 1 0 Virial theorem: -V/T = 2.000509 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 7 -112.790547834 4.71D-04 -6.68D-07 5 1 1 0 Virial theorem: -V/T = 2.000509 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 8 -112.790547855 1.09D-04 -2.07D-08 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 9 -112.790547856 1.13D-05 -1.13D-09 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 10 -112.790547856 1.52D-06 -1.88D-11 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 11 -112.790547856 3.27D-07 -2.84D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.790547856107 3.27D-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 -20.66417402 -11.35223087 -1.53327099 -0.80584479 -0.55264023 0.19644336 0.22479751 0.41279886 0.56295685 0.66630615 0.73057934 0.83710770 1.13472455 1.20374211 1.30441599 1.66855824 1.72970346 1.89140282 2.07984809 2.14432838 2.15189987 2.53915580 3.25279881 3.57531751 3.78922441 2 B1 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574 0.98362423 1.59651257 1.86952545 1.89377905 2.10822708 2.30104567 2.86963493 3.43488910 3.96142548 4.05391223 4.56988648 5.08325217 5.26459167 6.19677976 6.23886028 6.42943526 3 B2 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574 0.98362423 1.59651257 1.86952545 1.89377905 2.10822708 2.30104567 2.86963493 3.43488910 3.96142548 4.05391223 4.56988648 5.08325217 5.26459167 6.19677976 6.23886028 6.42943526 4 A2 0.56295685 1.30441599 1.72970346 2.15189987 3.78922441 3.89692159 4.20600203 5.05670177 6.10756664 6.30927183 7.42924216 9.27021308 10.54802404 11.84156609 12.16604239 21.72595408 E(LUMO) : 0.13070241 au (symmetry 3) - E(HOMO) : -0.55264023 au (symmetry 1) ------------------------------------------ gap : 0.68334264 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.515 0.920 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.790547856107 @ Nuclear repulsion: 22.857142857143 @ Electronic energy: -135.647690713250 @ Final gradient norm: 0.000000327293 Date and time (Linux) : Wed Jan 22 15:21:48 2020 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 1.0025 -0.0141 -0.0055 -0.0002 0.0100 0.0049 2 C :s 0.0004 0.0125 0.4465 0.5433 0.6058 -0.1488 -0.2806 3 C :s 0.0000 0.0024 0.0073 0.0146 -0.0313 -1.0372 -1.1113 4 C :s -0.0030 -0.0119 -0.1357 -0.0535 0.1304 1.3675 -1.8600 5 C :s -0.0002 -0.0059 -0.1065 -0.1423 0.2263 6.0435 2.5802 6 C :pz 0.0004 0.0154 0.3629 0.2160 -0.7163 0.1398 0.1531 7 C :pz -0.0009 -0.0077 -0.0147 -0.0048 0.0013 -0.1303 -0.0656 8 C :pz 0.0002 -0.0096 -0.1327 -0.0638 0.1630 1.7590 -1.0692 9 C :pz -0.0001 -0.0039 -0.0848 -0.0742 0.1126 1.6261 -2.1682 10 C :dxx -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295 11 C :dyy -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295 12 C :dzz 0.0002 -0.0011 0.0119 0.0083 -0.0047 0.0201 0.0121 13 C :dxx 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841 14 C :dyy 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841 15 C :dzz -0.0011 0.0034 -0.0015 -0.0003 -0.0130 -0.1791 -0.3089 16 C :dxx 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496 17 C :dyy 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496 18 C :dzz 0.0001 0.0004 0.0047 0.0084 -0.0029 -0.2552 -1.3385 21 C :fzzz 0.0000 0.0002 0.0028 0.0017 -0.0012 -0.0008 -0.0171 22 C :fxxz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074 23 C :fyyz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074 24 C :fzzz -0.0002 0.0004 0.0035 0.0013 -0.0055 -0.0435 -0.0685 25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103 26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0014 0.0041 0.0206 27 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166 28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103 29 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166 30 C :g500 0.0001 -0.0003 0.0020 0.0014 -0.0002 0.0106 -0.0024 31 O :s 1.0019 -0.0003 -0.0098 0.0011 -0.0007 -0.0334 0.0191 32 O :s 0.0084 0.0015 0.8147 -0.4530 -0.0743 -0.3313 0.1914 33 O :s 0.0003 -0.0003 0.0099 -0.0005 -0.0003 0.4249 -0.3185 34 O :s -0.0020 0.0001 -0.0463 -0.0509 0.0142 0.0496 0.1826 35 O :s -0.0037 0.0011 -0.1006 -0.1048 -0.0655 -5.9195 5.6778 36 O :pz -0.0091 -0.0012 -0.2517 -0.7548 0.3662 -0.0611 -0.0375 37 O :pz 0.0063 0.0006 0.0088 0.0025 -0.0018 -0.0730 0.1715 38 O :pz -0.0011 -0.0046 0.0162 0.0747 -0.0201 0.6082 -1.2012 39 O :pz 0.0022 -0.0002 0.0486 0.0599 0.0124 1.0470 -1.3563 40 O :dxx -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089 41 O :dyy -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089 43 O :dxx 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179 44 O :dyy 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179 45 O :dzz 0.0017 0.0001 0.0084 0.0126 -0.0070 0.0430 -0.0452 46 O :dxx 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846 47 O :dyy 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846 48 O :dzz 0.0010 0.0008 0.0159 0.0038 -0.0038 0.2489 -0.1087 52 O :fxxz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890 53 O :fyyz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890 54 O :fzzz 0.0003 0.0002 -0.0005 -0.0047 0.0025 -0.0181 0.0643 56 O :g500 -0.0003 -0.0000 0.0010 -0.0005 -0.0000 0.0103 -0.0084 Orbital 8 9 10 11 12 13 14 1 C :s 0.0046 -0.0000 0.0106 0.0042 -0.0526 0.0149 -0.0052 2 C :s 0.0972 -0.0000 -0.0634 0.1057 -0.8581 0.3968 -0.2317 3 C :s 0.2902 0.0000 -1.2256 -0.0481 3.7460 -1.1568 0.5441 4 C :s 6.1715 -0.0000 1.4129 3.1565 -0.2137 8.1775 9.9480 5 C :s -0.5890 -0.0000 4.2380 3.9759 -5.7664 2.0698 0.3678 6 C :pz 0.0677 -0.0000 -0.3102 0.1050 0.3527 0.7348 -1.0917 7 C :pz -1.1214 -0.0000 0.7416 -0.7583 -0.3649 -2.2078 -4.6328 8 C :pz 9.3570 0.0000 -2.2561 4.6601 3.8255 13.7108 26.7115 9 C :pz -0.1261 0.0000 2.1138 1.9102 1.0291 1.4266 0.5631 10 C :dxx 0.0057 -0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234 11 C :dyy 0.0057 0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234 12 C :dzz -0.0214 0.0000 0.0796 0.0147 -0.0405 0.0832 -0.0287 13 C :dxx -0.0650 1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282 14 C :dyy -0.0650 -1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282 15 C :dzz 0.5401 -0.0000 -0.4483 0.0947 0.9341 -0.5205 0.8015 16 C :dxx 0.4528 -0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877 17 C :dyy 0.4528 0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877 18 C :dzz 1.6904 0.0000 0.4945 0.3300 3.1227 3.0590 3.2703 19 C :fxxz -0.0261 0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929 20 C :fyyz -0.0261 -0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929 21 C :fzzz 0.0014 -0.0000 0.0227 -0.0051 0.0284 0.0009 -0.0308 22 C :fxxz -0.6717 -0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424 23 C :fyyz -0.6717 0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424 24 C :fzzz -0.5016 -0.0000 0.4614 -0.3495 -0.0788 -0.6018 -1.9537 25 C :g500 0.0037 -0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106 26 C :g500 0.0074 -0.0000 -0.0323 0.0041 -0.0362 -0.0432 0.0213 27 C :g500 -0.0173 -0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191 28 C :g500 0.0037 0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106 29 C :g500 -0.0173 0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191 30 C :g500 -0.0066 0.0000 0.0437 0.0017 -0.0026 0.0878 0.0061 31 O :s 0.0259 -0.0000 -0.0162 -0.1336 -0.0047 0.0142 0.0134 32 O :s 0.0095 -0.0000 0.2248 -0.1921 0.0434 -0.1284 0.2802 33 O :s 0.0764 0.0000 0.2800 1.7538 0.2915 0.0006 0.5036 34 O :s -1.5270 0.0000 -0.6648 2.4492 -0.4214 -2.5755 -1.6763 35 O :s -7.1706 -0.0000 -4.1706 -17.9674 -7.7815 -11.8101 -17.8346 36 O :pz -0.2246 0.0000 -0.2370 0.1057 -0.0921 0.7625 0.0484 37 O :pz -0.1109 0.0000 -0.3710 -0.0237 -0.3434 -1.1004 -0.4707 38 O :pz 1.5789 -0.0000 2.1047 0.4293 2.3142 6.7409 4.1107 39 O :pz 4.3412 0.0000 -0.6539 3.4103 2.1547 1.7308 5.5808 40 O :dxx -0.0038 -0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134 41 O :dyy -0.0038 0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134 42 O :dzz -0.0231 0.0000 0.0029 0.0502 -0.0118 -0.0158 -0.0365 43 O :dxx -0.0118 0.0015 0.0210 0.1164 0.0176 0.0034 0.0351 44 O :dyy -0.0118 -0.0015 0.0210 0.1164 0.0176 0.0034 0.0351 45 O :dzz 0.0717 -0.0000 0.0138 0.1626 0.0489 -0.0336 0.0648 46 O :dxx -0.0065 -0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422 47 O :dyy -0.0065 0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422 48 O :dzz -0.5971 0.0000 0.1820 1.5383 -0.0296 -0.0715 -0.5692 49 O :fxxz 0.0015 0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075 50 O :fyyz 0.0015 -0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075 51 O :fzzz 0.0011 0.0000 -0.0035 -0.0035 -0.0066 -0.0129 -0.0031 52 O :fxxz -0.0539 -0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595 53 O :fyyz -0.0539 0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595 54 O :fzzz 0.0207 0.0000 -0.1768 0.0000 -0.1429 -0.5437 -0.1296 55 O :g500 0.0020 -0.0011 0.0035 0.0199 0.0047 0.0020 0.0089 56 O :g500 0.0040 0.0000 0.0071 0.0397 0.0094 0.0039 0.0179 57 O :g500 -0.0096 -0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129 58 O :g500 0.0020 0.0011 0.0035 0.0199 0.0047 0.0020 0.0089 59 O :g500 -0.0096 0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129 60 O :g500 -0.0159 0.0000 -0.0003 0.0143 -0.0115 -0.0136 -0.0230 Orbital 15 10 C :dxx -0.0791 11 C :dyy 0.0791 13 C :dxx 0.4635 14 C :dyy -0.4635 16 C :dxx -0.3283 17 C :dyy 0.3283 22 C :fxxz 0.0530 23 C :fyyz -0.0530 25 C :g500 -0.0394 27 C :g500 -0.0475 28 C :g500 0.0394 29 C :g500 0.0475 40 O :dxx 0.0381 41 O :dyy -0.0381 43 O :dxx -0.1126 44 O :dyy 0.1126 46 O :dxx 0.5464 47 O :dyy -0.5464 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910 2 C :px 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378 3 C :px 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149 4 C :px 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966 5 C :dxz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214 6 C :dxz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061 7 C :dxz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680 8 C :fxxx -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101 9 C :fxyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101 10 C :fxzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410 11 C :fxxx -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213 12 C :fxyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213 13 C :fxzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897 14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696 15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696 16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417 17 O :px -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016 18 O :px 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935 19 O :px -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070 20 O :px 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229 21 O :dxz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688 22 O :dxz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575 23 O :dxz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381 24 O :fxxx -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137 25 O :fxyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137 26 O :fxzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023 27 O :fxxx 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885 28 O :fxyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885 29 O :fxzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363 30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100 31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100 32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326 Orbital 8 9 10 11 1 C :px 0.0000 0.1288 -0.0608 1.0006 2 C :px -0.0000 0.0292 0.1137 -2.5960 3 C :px 0.0000 0.1380 -0.2083 11.7968 4 C :px -0.0000 0.1028 0.5228 -1.2616 5 C :dxz -0.0000 -0.7375 0.4906 0.1374 6 C :dxz -0.0000 4.5746 -2.8645 -0.8298 7 C :dxz 0.0000 -1.0252 0.9159 0.1473 8 C :fxxx -0.0233 -0.0091 0.0098 -0.0943 9 C :fxyy 0.0700 -0.0091 0.0098 -0.0943 10 C :fxzz 0.0000 0.0049 -0.0312 -0.1115 11 C :fxxx 0.2136 -0.0550 -0.1378 -1.7171 12 C :fxyy -0.6407 -0.0550 -0.1378 -1.7171 13 C :fxzz 0.0000 -0.1391 0.7327 -1.7152 14 C :g500 0.0015 -0.3775 0.2412 0.0643 15 C :g500 -0.0045 -0.3775 0.2412 0.0643 16 C :g500 0.0000 -0.3992 0.2850 0.0539 17 O :px -0.0000 -0.6092 -0.2552 0.1032 18 O :px 0.0000 -3.0711 -2.0646 0.5719 19 O :px -0.0000 11.2274 6.9189 -1.8289 20 O :px -0.0000 -0.8427 -1.1798 0.1083 21 O :dxz 0.0000 0.0090 -0.0249 0.0002 22 O :dxz -0.0000 -0.0952 0.1164 0.0340 23 O :dxz 0.0000 0.2907 -0.1954 -0.2102 24 O :fxxx -0.0008 -0.0488 -0.0329 0.0085 25 O :fxyy 0.0025 -0.0488 -0.0329 0.0085 26 O :fxzz -0.0000 -0.0374 -0.0283 0.0017 27 O :fxxx 0.0095 -1.2882 -0.8450 0.2213 28 O :fxyy -0.0285 -1.2882 -0.8450 0.2213 29 O :fxzz 0.0000 -1.3032 -1.0146 0.2933 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910 2 C :py 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378 3 C :py 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149 4 C :py 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966 5 C :dyz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214 6 C :dyz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061 7 C :dyz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680 8 C :fxxy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101 9 C :fyyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101 10 C :fyzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410 11 C :fxxy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213 12 C :fyyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213 13 C :fyzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897 14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696 15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696 16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417 17 O :py -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016 18 O :py 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935 19 O :py -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070 20 O :py 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229 21 O :dyz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688 22 O :dyz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575 23 O :dyz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381 24 O :fxxy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137 25 O :fyyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137 26 O :fyzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023 27 O :fxxy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885 28 O :fyyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885 29 O :fyzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363 30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100 31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100 32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326 Orbital 8 9 10 11 1 C :py -0.0000 0.1288 -0.0608 1.0006 2 C :py 0.0000 0.0292 0.1137 -2.5960 3 C :py 0.0000 0.1380 -0.2083 11.7968 4 C :py -0.0000 0.1028 0.5228 -1.2616 5 C :dyz 0.0000 -0.7375 0.4906 0.1374 6 C :dyz 0.0000 4.5746 -2.8645 -0.8298 7 C :dyz 0.0000 -1.0252 0.9159 0.1473 8 C :fxxy 0.0700 -0.0091 0.0098 -0.0943 9 C :fyyy -0.0233 -0.0091 0.0098 -0.0943 10 C :fyzz 0.0000 0.0049 -0.0312 -0.1115 11 C :fxxy -0.6407 -0.0550 -0.1378 -1.7171 12 C :fyyy 0.2136 -0.0550 -0.1378 -1.7171 13 C :fyzz 0.0000 -0.1391 0.7327 -1.7152 14 C :g500 -0.0045 -0.3775 0.2412 0.0643 15 C :g500 0.0015 -0.3775 0.2412 0.0643 16 C :g500 0.0000 -0.3992 0.2850 0.0539 17 O :py -0.0000 -0.6092 -0.2552 0.1032 18 O :py 0.0000 -3.0711 -2.0646 0.5719 19 O :py -0.0000 11.2274 6.9189 -1.8289 20 O :py -0.0000 -0.8427 -1.1798 0.1083 21 O :dyz 0.0000 0.0090 -0.0249 0.0002 22 O :dyz -0.0000 -0.0952 0.1164 0.0340 23 O :dyz 0.0000 0.2907 -0.1954 -0.2102 24 O :fxxy 0.0025 -0.0488 -0.0329 0.0085 25 O :fyyy -0.0008 -0.0488 -0.0329 0.0085 26 O :fyzz 0.0000 -0.0374 -0.0283 0.0017 27 O :fxxy -0.0285 -1.2882 -0.8450 0.2213 28 O :fyyy 0.0095 -1.2882 -0.8450 0.2213 29 O :fyzz 0.0000 -1.3032 -1.0146 0.2933 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4069 -0.1581 1.1594 -0.0336 2.5687 -0.7916 -0.1943 2 C :dxy 2.1074 0.9271 -6.9677 0.2069 -11.6201 3.9915 1.1362 3 C :dxy -1.2981 -0.6567 1.1444 0.3323 1.0174 -0.3835 0.2201 4 C :fxyz 0.0013 -0.0145 -0.0099 -0.1131 -0.0012 -0.1091 0.0208 5 C :fxyz -0.0245 0.1059 0.0391 1.3263 0.0638 0.4874 0.5941 6 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938 7 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938 8 C :g500 -0.1981 -0.0950 0.6011 0.0208 1.2368 -0.4799 -0.0097 9 O :dxy -0.0080 0.0761 0.0151 -0.0114 0.0099 -0.0006 0.0242 10 O :dxy 0.0030 -0.2252 -0.0859 0.0435 -0.1612 -0.6034 0.7177 11 O :dxy -0.0372 1.0928 0.1760 -0.9591 0.0609 0.1181 -1.1417 12 O :fxyz 0.0011 -0.0006 0.0011 -0.0126 -0.0153 -0.0584 -0.0727 13 O :fxyz -0.0004 -0.0126 0.0404 0.0856 0.1783 0.8394 0.9723 14 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359 15 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359 16 O :g500 -0.0013 0.0174 0.0005 -0.0130 0.0025 -0.0062 0.0284 Orbital 8 9 10 1 C :dxy 0.0000 -0.3374 0.2549 2 C :dxy -0.0000 1.8980 -1.5685 3 C :dxy 0.0000 0.0733 0.1039 4 C :fxyz 0.0000 -0.5146 -1.0275 5 C :fxyz -0.0000 0.9537 0.2007 6 C :g500 -0.2883 -0.2871 0.2013 7 C :g500 0.2883 -0.2871 0.2013 8 C :g500 0.0000 0.6222 -0.1752 9 O :dxy 0.0000 -0.0610 0.0902 10 O :dxy -0.0000 0.0346 -0.0727 11 O :dxy 0.0000 -0.6720 0.0547 12 O :fxyz -0.0000 -0.0359 0.0625 13 O :fxyz -0.0000 0.8198 -0.5196 14 O :g500 -0.0068 -0.0310 0.0549 15 O :g500 0.0068 -0.0310 0.0549 16 O :g500 0.0000 -0.0816 -0.0478 Total CPU time used in SIRIUS : 2.61 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 15:21:48 2020 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6642 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3522 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -113.1710239130560325 Iter. 1: Coupled cluster CC2 energy : -113.1705630027952196 Iter. 2: Coupled cluster CC2 energy : -113.1767485464247898 Iter. 3: Coupled cluster CC2 energy : -113.1786675136667952 Iter. 4: Coupled cluster CC2 energy : -113.1785049371536900 Iter. 5: Coupled cluster CC2 energy : -113.1784775912770442 Iter. 6: Coupled cluster CC2 energy : -113.1784843654933326 Iter. 7: Coupled cluster CC2 energy : -113.1784846879891830 Iter. 8: Coupled cluster CC2 energy : -113.1784844259685627 Iter. 9: Coupled cluster CC2 energy : -113.1784844140927362 Iter. 10: Coupled cluster CC2 energy : -113.1784844075678933 CC2 energy converged to within 0.10D-07 is -113.178484407568 Final 2-norm of the CC vector function: 4.37423615D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7905478561 Total MP2 energy: -113.1710239131 Total CC2 energy: -113.1784844076 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4065684691 11.0632908200 2 0.4690209961 12.7627105267 3 0.5040801005 13.7167172886 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.771915938482067 @@ 1 2 -112.709463411492635 @@ 1 3 -112.674404307020978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3888 % Double Excitation Contribution : 3.6112 % ||T1||/||T2|| : 5.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.640239 | | 2 2 | 2 1 | 167 | | 0.249076 | | 3 3 | 1 1 | 197 | | -0.640240 | | 3 3 | 2 1 | 198 | | -0.249069 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.057940 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.042598 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.057941 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.042597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3797 % Double Excitation Contribution : 4.6203 % ||T1||/||T2|| : 4.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.897150 | | 2 2 | 1 1 | 166 | | 0.234021 | | 3 3 | 1 1 | 197 | | 0.234021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.060212 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.044643 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.048505 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.058731 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.044644 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.048505 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.058730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1372 % Double Excitation Contribution : 3.8628 % ||T1||/||T2|| : 4.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.908365 | | 2 2 | 1 1 | 166 | | 0.199844 | | 3 3 | 1 1 | 197 | | 0.199846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.043853 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.061789 | | 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.041985 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.044806 | | 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.041985 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.044805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039308 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3371107696 9.1732506739 2 0.3680104843 10.0140746829 3 0.4444707360 12.0946639684 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.841373637929635 @@ 1 2 -112.810473923220613 @@ 1 3 -112.734013671532040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0940 % Double Excitation Contribution (+/-): 0.4295 % / 0.4766 % ||T1||/||T2|| : 10.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.632598 | | 2 2 | 2 1 | 167 | | 0.263845 | | 3 3 | 1 1 | 197 | | 0.632575 | | 3 3 | 2 1 | 198 | | 0.263833 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.037895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.2271 % / 0.8022 % ||T1||/||T2|| : 9.8061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.639826 | | 2 2 | 2 1 | 167 | | 0.258484 | | 3 3 | 1 1 | 197 | | -0.639825 | | 3 3 | 2 1 | 198 | | -0.258477 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.044919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8596 % Double Excitation Contribution (+/-): 0.3489 % / 0.7915 % ||T1||/||T2|| : 9.3106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.929376 | | 1 1 | 2 3 | 112 | | 0.283170 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.021429 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025652 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.021429 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021358 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3267494067 8.8913036456 2 0.5182168581 14.1013980303 3 0.5374796608 14.6255655554 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.851735000887516 @@ 2 2 -112.660267549450552 @@ 2 3 -112.641004746754064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0707 % Double Excitation Contribution : 3.9293 % ||T1||/||T2|| : 4.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.905350 | | 2 1 | 2 3 | 64 | | 0.289600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.049785 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.042091 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.046986 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.060952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.039645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2309 % Double Excitation Contribution : 6.7691 % ||T1||/||T2|| : 3.7112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.788516 | | 2 1 | 2 2 | 33 | | 0.277170 | | 2 1 | 1 3 | 63 | | 0.287647 | | 2 1 | 2 3 | 64 | | -0.358974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.064194 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.064967 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.084146 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.074044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193112 Printed all double excitations greater than 0.052035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8847 % Double Excitation Contribution : 4.1153 % ||T1||/||T2|| : 4.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.407293 | | 2 1 | 2 3 | 64 | | 0.842516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.050348 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047931 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.044628 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.045525 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.058936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040572 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2434096945 6.6235147183 2 0.4641130946 12.6291597340 3 0.5209325548 14.1752958964 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.935074713038944 @@ 2 2 -112.714371312970727 @@ 2 3 -112.657551852759255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2827 % Double Excitation Contribution (+/-): 0.1919 % / 0.5254 % ||T1||/||T2|| : 11.7651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.903094 | | 2 1 | 2 3 | 64 | | 0.387451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.019270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0969 % Double Excitation Contribution (+/-): 0.5555 % / 1.3476 % ||T1||/||T2|| : 7.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.899460 | | 2 1 | 2 2 | 33 | | -0.365608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035658 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042313 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.037768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7919 % Double Excitation Contribution (+/-): 0.3342 % / 0.8740 % ||T1||/||T2|| : 9.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.221024 | | 2 1 | 1 3 | 63 | | -0.376001 | | 2 1 | 2 3 | 64 | | 0.876356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.022191 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.024966 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3267494067 8.8913036456 2 0.5182168581 14.1013980303 3 0.5374796608 14.6255655554 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.851735000887544 @@ 3 2 -112.660267549450623 @@ 3 3 -112.641004746754291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0707 % Double Excitation Contribution : 3.9293 % ||T1||/||T2|| : 4.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.905350 | | 3 1 | 2 3 | 64 | | 0.289600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060952 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.042091 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.046986 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.049785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.039645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2309 % Double Excitation Contribution : 6.7691 % ||T1||/||T2|| : 3.7112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.788516 | | 3 1 | 2 2 | 33 | | 0.277170 | | 3 1 | 1 3 | 63 | | 0.287647 | | 3 1 | 2 3 | 64 | | -0.358974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.074044 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.084146 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.064194 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.064967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193112 Printed all double excitations greater than 0.052035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8847 % Double Excitation Contribution : 4.1153 % ||T1||/||T2|| : 4.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.407293 | | 3 1 | 2 3 | 64 | | 0.842516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.058936 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047931 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.044628 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.050348 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.045525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040572 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2434096945 6.6235147183 2 0.4641130946 12.6291597340 3 0.5209325548 14.1752958964 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.935074713038958 @@ 3 2 -112.714371312970741 @@ 3 3 -112.657551852759511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2827 % Double Excitation Contribution (+/-): 0.1919 % / 0.5254 % ||T1||/||T2|| : 11.7651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.903094 | | 3 1 | 2 3 | 64 | | 0.387451 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.019270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0969 % Double Excitation Contribution (+/-): 0.5555 % / 1.3476 % ||T1||/||T2|| : 7.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.899460 | | 3 1 | 2 2 | 33 | | -0.365608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.037768 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.042313 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7919 % Double Excitation Contribution (+/-): 0.3342 % / 0.8740 % ||T1||/||T2|| : 9.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.221024 | | 3 1 | 1 3 | 63 | | -0.376001 | | 3 1 | 2 3 | 64 | | 0.876356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.022191 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.024966 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3952057333 10.7540950506 2 0.4065685031 11.0632917455 3 0.6437790317 17.5181185768 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.783278674275351 @@ 4 2 -112.771915904468372 @@ 4 3 -112.534705375909297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2121 % Double Excitation Contribution : 3.7879 % ||T1||/||T2|| : 5.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.636631 | | 2 3 | 2 1 | 81 | | -0.251282 | | 3 2 | 1 1 | 49 | | 0.636645 | | 3 2 | 2 1 | 50 | | 0.251288 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.051455 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.051456 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.051455 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.051456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5860 % Double Excitation Contribution : 4.4140 % ||T1||/||T2|| : 4.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.637571 | | 2 3 | 2 1 | 81 | | 0.248037 | | 3 2 | 1 1 | 49 | | 0.637563 | | 3 2 | 2 1 | 50 | | 0.248034 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060617 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.054779 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.054777 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.060619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6013 % Double Excitation Contribution : 5.3987 % ||T1||/||T2|| : 4.1861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.246536 | | 2 3 | 2 1 | 81 | | 0.634805 | | 3 2 | 1 1 | 49 | | -0.246551 | | 3 2 | 2 1 | 50 | | 0.634845 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.069584 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.064468 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.064465 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.069580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046470 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3680103812 10.0140718761 2 0.3943742494 10.7314692222 3 0.6415183307 17.4566017752 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.810474026368041 @@ 4 2 -112.784110158195375 @@ 4 3 -112.536966076839519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.2271 % / 0.8022 % ||T1||/||T2|| : 9.8061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.639825 | | 2 3 | 2 1 | 81 | | 0.258483 | | 3 2 | 1 1 | 49 | | 0.639824 | | 3 2 | 2 1 | 50 | | 0.258483 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.023912 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.021011 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.021010 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.023913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7199 % Double Excitation Contribution (+/-): 0.2607 % / 1.0195 % ||T1||/||T2|| : 8.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.645271 | | 2 3 | 2 1 | 81 | | 0.253231 | | 3 2 | 1 1 | 49 | | -0.645263 | | 3 2 | 2 1 | 50 | | -0.253231 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.028995 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.023101 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.023102 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2699 % Double Excitation Contribution (+/-): 0.4629 % / 1.2672 % ||T1||/||T2|| : 7.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.254770 | | 2 3 | 2 1 | 81 | | 0.644916 | | 3 2 | 1 1 | 49 | | -0.254758 | | 3 2 | 2 1 | 50 | | 0.644898 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.034111 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.031492 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.031496 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.034115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026307 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.1784844075678933 Iter. 1: Coupled cluster CCSD energy : -113.1602915503465141 Iter. 2: Coupled cluster CCSD energy : -113.1687159054817613 Iter. 3: Coupled cluster CCSD energy : -113.1707869349869640 Iter. 4: Coupled cluster CCSD energy : -113.1708292752882130 Iter. 5: Coupled cluster CCSD energy : -113.1708603849912578 Iter. 6: Coupled cluster CCSD energy : -113.1708411822946658 Iter. 7: Coupled cluster CCSD energy : -113.1708363432021969 Iter. 8: Coupled cluster CCSD energy : -113.1708354542965793 Iter. 9: Coupled cluster CCSD energy : -113.1708349688843498 Iter. 10: Coupled cluster CCSD energy : -113.1708349464531693 Iter. 11: Coupled cluster CCSD energy : -113.1708348802104638 Iter. 12: Coupled cluster CCSD energy : -113.1708348772135793 CCSD energy converged to within 0.10D-07 is -113.170834877214 Final 2-norm of the CC vector function: 1.42052322D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7905478561 Total RSTAR energy: -113.1784844076 Total CCSD energy: -113.1708348772 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3895705741 10.6007545696 2 0.4705946215 12.8055310537 3 0.5042699213 13.7218825748 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.781264303082438 @@ 1 2 -112.700240255679020 @@ 1 3 -112.666564955886130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1145 % Double Excitation Contribution : 5.8855 % ||T1||/||T2|| : 3.9989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.628685 | | 2 2 | 2 1 | 167 | | 0.254039 | | 3 3 | 1 1 | 197 | | -0.628685 | | 3 3 | 2 1 | 198 | | -0.254039 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.072600 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.062872 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.072600 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.062872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194025 Printed all double excitations greater than 0.048520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4651 % Double Excitation Contribution : 6.5349 % ||T1||/||T2|| : 3.7819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.894684 | | 2 2 | 1 1 | 166 | | 0.219359 | | 3 3 | 1 1 | 197 | | 0.219359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063783 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.061381 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.071962 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.061381 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.071962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.193355 Printed all double excitations greater than 0.051127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2592 % Double Excitation Contribution : 5.7408 % ||T1||/||T2|| : 4.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.912938 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.056366 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.072530 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.058533 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.053322 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.053322 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.049527 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.049527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.194174 Printed all double excitations greater than 0.047920 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3237926376 8.8108458648 2 0.3563796365 9.6975832139 3 0.4460803777 12.1384645468 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.847042239659331 @@ 1 2 -112.814455240696105 @@ 1 3 -112.724754499490416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9791 % Double Excitation Contribution (+/-): 0.4282 % / 0.5927 % ||T1||/||T2|| : 9.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.630817 | | 2 2 | 2 1 | 167 | | 0.264005 | | 3 3 | 1 1 | 197 | | 0.630817 | | 3 3 | 2 1 | 198 | | 0.264005 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.037373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.1743 % / 1.0365 % ||T1||/||T2|| : 9.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.637297 | | 2 2 | 2 1 | 167 | | 0.260503 | | 3 3 | 1 1 | 197 | | -0.637297 | | 3 3 | 2 1 | 198 | | -0.260503 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.049542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5345 % Double Excitation Contribution (+/-): 0.2809 % / 1.1845 % ||T1||/||T2|| : 8.1998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.929937 | | 1 1 | 2 3 | 112 | | 0.276190 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.028082 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.032842 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.028082 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.032842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024211 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3246499625 8.8341748629 2 0.5159682168 14.0402093879 3 0.5396903312 14.6857209579 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.846184914731367 @@ 2 2 -112.654866660398810 @@ 2 3 -112.631144545967942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6000 % Double Excitation Contribution : 5.4000 % ||T1||/||T2|| : 4.1855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900651 | | 2 1 | 2 3 | 64 | | 0.291122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.054576 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.075128 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.065402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0276 % Double Excitation Contribution : 10.9724 % ||T1||/||T2|| : 2.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.768060 | | 2 1 | 2 2 | 33 | | 0.267034 | | 2 1 | 1 3 | 63 | | 0.237835 | | 2 1 | 2 3 | 64 | | -0.381332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.087183 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.165425 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.067888 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.079768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.188709 Printed all double excitations greater than 0.066249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4760 % Double Excitation Contribution : 5.5240 % ||T1||/||T2|| : 4.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.407045 | | 2 1 | 1 3 | 63 | | -0.195539 | | 2 1 | 2 3 | 64 | | 0.822008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065985 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.060262 | | 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.049049 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.052785 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | 0.049473 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.053904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.194397 Printed all double excitations greater than 0.047007 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2411635665 6.5623944649 2 0.4660737231 12.6825111497 3 0.5203352685 14.1590429093 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.929671310733752 @@ 2 2 -112.704761154104744 @@ 2 3 -112.650499608707349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0396 % Double Excitation Contribution (+/-): 0.1644 % / 0.7960 % ||T1||/||T2|| : 10.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899700 | | 2 1 | 2 3 | 64 | | 0.391288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020663 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.027468 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.021315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0430 % Double Excitation Contribution (+/-): 0.3598 % / 1.5973 % ||T1||/||T2|| : 7.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.894811 | | 2 1 | 2 2 | 33 | | -0.368775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.036914 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.037657 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.034947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3348 % Double Excitation Contribution (+/-): 0.2554 % / 1.4098 % ||T1||/||T2|| : 7.6847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.379645 | | 2 1 | 2 3 | 64 | | 0.880184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025841 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.047764 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028532 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.025920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025808 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3246499625 8.8341748629 2 0.5159682168 14.0402093879 3 0.5396903312 14.6857209579 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.846184914731367 @@ 3 2 -112.654866660398781 @@ 3 3 -112.631144545967828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6000 % Double Excitation Contribution : 5.4000 % ||T1||/||T2|| : 4.1855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900651 | | 3 1 | 2 3 | 64 | | 0.291122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065402 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.054576 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.075128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0276 % Double Excitation Contribution : 10.9724 % ||T1||/||T2|| : 2.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.768060 | | 3 1 | 2 2 | 33 | | 0.267034 | | 3 1 | 1 3 | 63 | | 0.237835 | | 3 1 | 2 3 | 64 | | -0.381332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.165425 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.067888 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.087183 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.079768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.188709 Printed all double excitations greater than 0.066249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4760 % Double Excitation Contribution : 5.5240 % ||T1||/||T2|| : 4.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.407045 | | 3 1 | 1 3 | 63 | | -0.195539 | | 3 1 | 2 3 | 64 | | 0.822008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.053904 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065985 | | 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.049049 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.060262 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.052785 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | 0.049473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.194397 Printed all double excitations greater than 0.047007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2411635665 6.5623944649 2 0.4660737231 12.6825111497 3 0.5203352685 14.1590429093 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.929671310733767 @@ 3 2 -112.704761154104759 @@ 3 3 -112.650499608707207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0396 % Double Excitation Contribution (+/-): 0.1644 % / 0.7960 % ||T1||/||T2|| : 10.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899700 | | 3 1 | 2 3 | 64 | | 0.391288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020663 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.027468 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.021315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0430 % Double Excitation Contribution (+/-): 0.3598 % / 1.5973 % ||T1||/||T2|| : 7.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.894811 | | 3 1 | 2 2 | 33 | | -0.368775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034947 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.036914 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.037657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3348 % Double Excitation Contribution (+/-): 0.2554 % / 1.4098 % ||T1||/||T2|| : 7.6847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.379645 | | 3 1 | 2 3 | 64 | | 0.880184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.047764 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025841 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028532 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.025920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025808 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3844135967 10.4604260762 2 0.3895703423 10.6007482615 3 0.6408351313 17.4380109739 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.786421280483268 @@ 4 2 -112.781264534898284 @@ 4 3 -112.529999745883686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0047 % Double Excitation Contribution : 4.9953 % ||T1||/||T2|| : 4.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.629976 | | 2 3 | 2 1 | 81 | | -0.254392 | | 3 2 | 1 1 | 49 | | 0.629976 | | 3 2 | 2 1 | 50 | | 0.254392 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060227 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.060227 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.060227 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.060227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6933 % Double Excitation Contribution : 7.3067 % ||T1||/||T2|| : 3.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.623919 | | 2 3 | 2 1 | 81 | | 0.252116 | | 3 2 | 1 1 | 49 | | 0.623919 | | 3 2 | 2 1 | 50 | | 0.252116 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.079798 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076832 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.067276 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.067276 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192555 Printed all double excitations greater than 0.054062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5148 % Double Excitation Contribution : 6.4852 % ||T1||/||T2|| : 3.7973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.254628 | | 2 3 | 2 1 | 81 | | 0.626086 | | 3 2 | 1 1 | 49 | | -0.254632 | | 3 2 | 2 1 | 50 | | 0.626098 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.069734 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.055956 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.055954 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.069732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193406 Printed all double excitations greater than 0.050932 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3563815307 9.6976347574 2 0.3781336094 10.2895389291 3 0.6381806641 17.3657792458 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.814453346507321 @@ 4 2 -112.792701267775030 @@ 4 3 -112.532654213128751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.1743 % / 1.0365 % ||T1||/||T2|| : 9.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.637279 | | 2 3 | 2 1 | 81 | | 0.260553 | | 3 2 | 1 1 | 49 | | 0.637279 | | 3 2 | 2 1 | 50 | | 0.260553 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.028408 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1120 % Double Excitation Contribution (+/-): 0.1929 % / 1.6950 % ||T1||/||T2|| : 7.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.640395 | | 2 3 | 2 1 | 81 | | 0.257104 | | 3 2 | 1 1 | 49 | | -0.640395 | | 3 2 | 2 1 | 50 | | -0.257104 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.041048 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.036784 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.036784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0914 % Double Excitation Contribution (+/-): 0.2987 % / 1.6099 % ||T1||/||T2|| : 7.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.257543 | | 2 3 | 2 1 | 81 | | 0.642046 | | 3 2 | 1 1 | 49 | | -0.257538 | | 3 2 | 2 1 | 50 | | 0.642032 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.034850 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.029960 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.029961 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.034851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027630 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.1708348772135793 Iter. 1: Coupled cluster CC3 energy : -113.1912136087533725 Iter. 2: Coupled cluster CC3 energy : -113.1899293111849261 Iter. 3: Coupled cluster CC3 energy : -113.1904795948448452 Iter. 4: Coupled cluster CC3 energy : -113.1906738603522058 Iter. 5: Coupled cluster CC3 energy : -113.1906568233143844 Iter. 6: Coupled cluster CC3 energy : -113.1906615219989902 Iter. 7: Coupled cluster CC3 energy : -113.1906625686882393 Iter. 8: Coupled cluster CC3 energy : -113.1906625557119099 Iter. 9: Coupled cluster CC3 energy : -113.1906625257245480 Iter. 10: Coupled cluster CC3 energy : -113.1906625304914655 CC3 energy converged to within 0.10D-07 is -113.190662530491 Final 2-norm of the CC vector function: 4.96869050D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7905478561 Total RSTAR energy: -113.1708348772 Total CC3 energy: -113.1906625305 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.504270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3884664860 10.5707108035 2 0.4614783653 12.5574651015 3 0.4965473673 13.5117411913 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.802196044482614 @@ 1 2 -112.729184165238578 @@ 1 3 -112.694115163146293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6810 % Double Excitation Contribution : 7.3190 % ||T1||/||T2|| : 3.5585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.624970 | | 2 2 | 2 1 | 167 | | 0.248505 | | 3 3 | 1 1 | 197 | | -0.624970 | | 3 3 | 2 1 | 198 | | -0.248505 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.083275 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.071951 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.083275 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.071951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6147 % Double Excitation Contribution : 8.3853 % ||T1||/||T2|| : 3.3054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.899581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075379 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.071770 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.085271 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.071770 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.085271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.191431 Printed all double excitations greater than 0.057915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7225 % Double Excitation Contribution : 7.2775 % ||T1||/||T2|| : 3.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.916359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064172 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.078980 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.060448 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063492 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063492 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.059933 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.059933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053954 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= 0.496547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388487 10.571258 2 0.461522 12.558651 3 0.496579 13.512604 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.694083439528086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6847 % Double Excitation Contribution : 7.3153 % ||T1||/||T2|| : 3.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.624981 | | 2 2 | 2 1 | 167 | | 0.248517 | | 3 3 | 1 1 | 197 | | -0.624981 | | 3 3 | 2 1 | 198 | | -0.248517 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.083247 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.071927 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.083247 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.071927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6194 % Double Excitation Contribution : 8.3806 % ||T1||/||T2|| : 3.3064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.899583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075338 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.071754 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.085239 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.071754 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.085239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7263 % Double Excitation Contribution : 7.2737 % ||T1||/||T2|| : 3.5705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.916371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064147 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.078960 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.060444 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063469 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063469 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.059912 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.059912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.192589 Printed all double excitations greater than 0.053939 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= 0.461522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388573 10.573617 2 0.461709 12.563743 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= 0.461709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388573 10.573610 2 0.461708 12.563723 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.728954200557865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7098 % Double Excitation Contribution : 7.2902 % ||T1||/||T2|| : 3.5661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.625055 | | 2 2 | 2 1 | 167 | | 0.248600 | | 3 3 | 1 1 | 197 | | -0.625055 | | 3 3 | 2 1 | 198 | | -0.248600 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.083039 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.071750 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.083039 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.071750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192572 Printed all double excitations greater than 0.054001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6503 % Double Excitation Contribution : 8.3497 % ||T1||/||T2|| : 3.3131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.899422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075129 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.071575 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.085024 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.071575 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.085024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057792 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388753 10.578500 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388753 10.578494 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.801910021684421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7582 % Double Excitation Contribution : 7.2418 % ||T1||/||T2|| : 3.5789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.625204 | | 2 2 | 2 1 | 167 | | 0.248747 | | 3 3 | 1 1 | 197 | | -0.625204 | | 3 3 | 2 1 | 198 | | -0.248747 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.082648 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.071434 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.082648 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.071434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053821 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.446080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3272314850 8.9044216632 2 0.3582203254 9.7476709056 3 0.4372221203 11.8974190995 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.863431045519576 @@ 1 2 -112.832442205116180 @@ 1 3 -112.753440410231448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7216 % Double Excitation Contribution (+/-): 0.5869 % / 0.6915 % ||T1||/||T2|| : 8.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.631410 | | 2 2 | 2 1 | 167 | | 0.260229 | | 3 3 | 1 1 | 197 | | 0.631410 | | 3 3 | 2 1 | 198 | | 0.260229 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4659 % Double Excitation Contribution (+/-): 0.2029 % / 1.3311 % ||T1||/||T2|| : 8.0116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.637471 | | 2 2 | 2 1 | 167 | | 0.256580 | | 3 3 | 1 1 | 197 | | -0.637471 | | 3 3 | 2 1 | 198 | | -0.256580 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.060339 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.025927 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.025927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1139 % Double Excitation Contribution (+/-): 0.3557 % / 1.5304 % ||T1||/||T2|| : 7.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.933824 | | 1 1 | 2 3 | 112 | | 0.258180 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.032505 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038562 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.032505 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038562 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.029279 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.029279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027467 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= 0.437222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327218 8.904042 2 0.358230 9.747945 3 0.437250 11.898180 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.753412437855047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7216 % Double Excitation Contribution (+/-): 0.5869 % / 0.6915 % ||T1||/||T2|| : 8.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.631410 | | 2 2 | 2 1 | 167 | | 0.260228 | | 3 3 | 1 1 | 197 | | 0.631410 | | 3 3 | 2 1 | 198 | | 0.260228 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4671 % Double Excitation Contribution (+/-): 0.2028 % / 1.3301 % ||T1||/||T2|| : 8.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.637475 | | 2 2 | 2 1 | 167 | | 0.256589 | | 3 3 | 1 1 | 197 | | -0.637475 | | 3 3 | 2 1 | 198 | | -0.256589 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.060296 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.025911 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.025911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1139 % Double Excitation Contribution (+/-): 0.3557 % / 1.5304 % ||T1||/||T2|| : 7.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.933824 | | 1 1 | 2 3 | 112 | | 0.258181 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.032505 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038562 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.032505 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038562 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.029279 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.029279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027467 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= 0.358230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327243 8.904733 2 0.358299 9.749816 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.832363380861992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7319 % Double Excitation Contribution (+/-): 0.5791 % / 0.6891 % ||T1||/||T2|| : 8.8236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.631416 | | 2 2 | 2 1 | 167 | | 0.260342 | | 3 3 | 1 1 | 197 | | 0.631416 | | 3 3 | 2 1 | 198 | | 0.260342 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4789 % Double Excitation Contribution (+/-): 0.2021 % / 1.3190 % ||T1||/||T2|| : 8.0463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.637495 | | 2 2 | 2 1 | 167 | | 0.256690 | | 3 3 | 1 1 | 197 | | -0.637495 | | 3 3 | 2 1 | 198 | | -0.256690 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.059840 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.025710 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.025710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327254 8.905035 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.863408506184456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7348 % Double Excitation Contribution (+/-): 0.5771 % / 0.6881 % ||T1||/||T2|| : 8.8340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.631424 | | 2 2 | 2 1 | 167 | | 0.260366 | | 3 3 | 1 1 | 197 | | 0.631424 | | 3 3 | 2 1 | 198 | | 0.260366 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.045934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022496 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.539690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3202304347 8.7139133942 2 0.5048257458 13.7370073289 3 0.5324544562 14.4888227826 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.870432095797611 @@ 2 2 -112.685836784659386 @@ 2 3 -112.658208074267932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0681 % Double Excitation Contribution : 6.9319 % ||T1||/||T2|| : 3.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899038 | | 2 1 | 2 3 | 64 | | 0.277144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054160 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059522 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053739 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091280 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.077358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192944 Printed all double excitations greater than 0.052657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0078 % Double Excitation Contribution : 17.9922 % ||T1||/||T2|| : 2.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.732591 | | 2 1 | 2 2 | 33 | | 0.259363 | | 2 1 | 1 3 | 63 | | 0.204938 | | 2 1 | 2 3 | 64 | | -0.384573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.118608 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.223745 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.091134 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.089000 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.115273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.181116 Printed all double excitations greater than 0.084834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9919 % Double Excitation Contribution : 8.0081 % ||T1||/||T2|| : 3.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.393884 | | 2 1 | 1 3 | 63 | | -0.198094 | | 2 1 | 2 3 | 64 | | 0.820658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080062 | | 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.057720 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.075184 | | 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.064038 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.059655 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.057410 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.071819 | | 2 1 3 3 | 14 11 1 1 | 93 120 | 50411 | 0.057024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.191825 Printed all double excitations greater than 0.056597 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= 0.532454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320262 8.714761 2 0.504865 13.738087 3 0.532487 14.489722 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.658175040355246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0713 % Double Excitation Contribution : 6.9287 % ||T1||/||T2|| : 3.6651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899031 | | 2 1 | 2 3 | 64 | | 0.277180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054134 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059510 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053729 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091260 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.077329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0275 % Double Excitation Contribution : 17.9725 % ||T1||/||T2|| : 2.1364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.732716 | | 2 1 | 2 2 | 33 | | 0.259404 | | 2 1 | 1 3 | 63 | | 0.205072 | | 2 1 | 2 3 | 64 | | -0.384491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.118536 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.223624 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.091086 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.088873 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.115229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.181138 Printed all double excitations greater than 0.084788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9992 % Double Excitation Contribution : 8.0008 % ||T1||/||T2|| : 3.3910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.393872 | | 2 1 | 1 3 | 63 | | -0.198079 | | 2 1 | 2 3 | 64 | | 0.820718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080042 | | 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.057696 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.075161 | | 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.064018 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.059579 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.057383 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.071732 | | 2 1 3 3 | 14 11 1 1 | 93 120 | 50411 | 0.057004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.191832 Printed all double excitations greater than 0.056571 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= 0.504865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320376 8.717886 2 0.505015 13.742160 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= 0.505015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320376 8.717871 2 0.505014 13.742143 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.685648062173343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0866 % Double Excitation Contribution : 6.9134 % ||T1||/||T2|| : 3.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899035 | | 2 1 | 2 3 | 64 | | 0.277296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054007 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059464 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053661 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091124 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.077198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192963 Printed all double excitations greater than 0.052587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1182 % Double Excitation Contribution : 17.8818 % ||T1||/||T2|| : 2.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.733214 | | 2 1 | 2 2 | 33 | | 0.259550 | | 2 1 | 1 3 | 63 | | 0.205651 | | 2 1 | 2 3 | 64 | | -0.384300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.118138 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.223015 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.090863 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.088406 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.114922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.181238 Printed all double excitations greater than 0.084574 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321090 8.737305 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321088 8.737243 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.869574753615709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1821 % Double Excitation Contribution : 6.8179 % ||T1||/||T2|| : 3.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899035 | | 2 1 | 2 3 | 64 | | 0.278187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053228 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059196 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053274 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.090332 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.076363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.193062 Printed all double excitations greater than 0.052222 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.520335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2381283731 6.4798026518 2 0.4631442565 12.6027963079 3 0.5121247623 13.9356236690 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.952534157389707 @@ 2 2 -112.727518274004694 @@ 2 3 -112.678537768240957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7632 % Double Excitation Contribution (+/-): 0.2097 % / 1.0271 % ||T1||/||T2|| : 8.9363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.902327 | | 2 1 | 2 3 | 64 | | 0.383203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024086 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034669 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.027685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7369 % Double Excitation Contribution (+/-): 0.6019 % / 2.6613 % ||T1||/||T2|| : 5.4448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.888545 | | 2 1 | 2 2 | 33 | | -0.366200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.037386 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.052186 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.057060 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.047846 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.039804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7554 % Double Excitation Contribution (+/-): 0.3219 % / 1.9227 % ||T1||/||T2|| : 6.5994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.375103 | | 2 1 | 2 3 | 64 | | 0.887907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031157 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.061488 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033453 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.031676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029964 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= 0.512125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238154 6.480502 2 0.463157 12.603142 3 0.512163 13.936667 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.678499420765490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.2097 % / 1.0270 % ||T1||/||T2|| : 8.9365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.902319 | | 2 1 | 2 3 | 64 | | 0.383224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024085 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034671 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.027685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7412 % Double Excitation Contribution (+/-): 0.6009 % / 2.6579 % ||T1||/||T2|| : 5.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.888569 | | 2 1 | 2 2 | 33 | | -0.366218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.037335 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.052124 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.057024 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.047795 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.039791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7566 % Double Excitation Contribution (+/-): 0.3217 % / 1.9217 % ||T1||/||T2|| : 6.6011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.375127 | | 2 1 | 2 3 | 64 | | 0.887900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031147 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.061470 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033439 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.031666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029956 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= 0.463157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238356 6.485992 2 0.463233 12.605213 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.727429445966422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2090 % / 1.0229 % ||T1||/||T2|| : 8.9539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.902283 | | 2 1 | 2 3 | 64 | | 0.383356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024014 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034556 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.027579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7794 % Double Excitation Contribution (+/-): 0.5930 % / 2.6275 % ||T1||/||T2|| : 5.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.888786 | | 2 1 | 2 2 | 33 | | -0.366262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036930 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.051657 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.056525 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.047387 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.039485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035892 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239160 6.507887 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239159 6.507836 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.951503953429324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7858 % Double Excitation Contribution (+/-): 0.2064 % / 1.0078 % ||T1||/||T2|| : 9.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.902082 | | 2 1 | 2 3 | 64 | | 0.384003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023772 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034169 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.027149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022038 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.539690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3202304347 8.7139133942 2 0.5048257458 13.7370073289 3 0.5324544562 14.4888227826 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.870432095797611 @@ 3 2 -112.685836784659372 @@ 3 3 -112.658208074267847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0681 % Double Excitation Contribution : 6.9319 % ||T1||/||T2|| : 3.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899038 | | 3 1 | 2 3 | 64 | | 0.277144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077358 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059522 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091280 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.054160 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192944 Printed all double excitations greater than 0.052657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0078 % Double Excitation Contribution : 17.9922 % ||T1||/||T2|| : 2.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.732591 | | 3 1 | 2 2 | 33 | | 0.259363 | | 3 1 | 1 3 | 63 | | 0.204938 | | 3 1 | 2 3 | 64 | | -0.384573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.089000 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.223745 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.091134 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.118608 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.115273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.181116 Printed all double excitations greater than 0.084834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9919 % Double Excitation Contribution : 8.0081 % ||T1||/||T2|| : 3.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.393884 | | 3 1 | 1 3 | 63 | | -0.198094 | | 3 1 | 2 3 | 64 | | 0.820658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.071819 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080062 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.059655 | | 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.064038 | | 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.057720 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.075184 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.057410 | | 3 2 2 1 | 21 12 1 3 | 69 74 | 45327 | 0.057024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.191825 Printed all double excitations greater than 0.056597 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= 0.532454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320262 8.714761 2 0.504865 13.738087 3 0.532487 14.489722 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.658175040355175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0713 % Double Excitation Contribution : 6.9287 % ||T1||/||T2|| : 3.6651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899031 | | 3 1 | 2 3 | 64 | | 0.277180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077329 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059510 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091260 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.054134 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0275 % Double Excitation Contribution : 17.9725 % ||T1||/||T2|| : 2.1364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.732716 | | 3 1 | 2 2 | 33 | | 0.259404 | | 3 1 | 1 3 | 63 | | 0.205072 | | 3 1 | 2 3 | 64 | | -0.384491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.088873 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.223624 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.091086 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.118536 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.115229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.181138 Printed all double excitations greater than 0.084788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9992 % Double Excitation Contribution : 8.0008 % ||T1||/||T2|| : 3.3910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.393872 | | 3 1 | 1 3 | 63 | | -0.198079 | | 3 1 | 2 3 | 64 | | 0.820718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.071732 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080042 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.059579 | | 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.064018 | | 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.057696 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.075161 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.057383 | | 3 2 2 1 | 21 12 1 3 | 69 74 | 45327 | 0.057004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.191832 Printed all double excitations greater than 0.056571 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= 0.504865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320376 8.717886 2 0.505015 13.742160 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= 0.505015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320376 8.717871 2 0.505014 13.742143 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.685648062173343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0866 % Double Excitation Contribution : 6.9134 % ||T1||/||T2|| : 3.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899035 | | 3 1 | 2 3 | 64 | | 0.277296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077198 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059464 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091124 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.054007 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192963 Printed all double excitations greater than 0.052587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1182 % Double Excitation Contribution : 17.8818 % ||T1||/||T2|| : 2.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.733214 | | 3 1 | 2 2 | 33 | | 0.259550 | | 3 1 | 1 3 | 63 | | 0.205651 | | 3 1 | 2 3 | 64 | | -0.384300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.088406 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.223015 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.090863 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.118138 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.114922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.181238 Printed all double excitations greater than 0.084574 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321090 8.737305 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321088 8.737243 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.869574753615709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1821 % Double Excitation Contribution : 6.8179 % ||T1||/||T2|| : 3.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899035 | | 3 1 | 2 3 | 64 | | 0.278187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076363 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059196 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.090332 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.053228 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.193062 Printed all double excitations greater than 0.052222 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.520335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2381283731 6.4798026518 2 0.4631442565 12.6027963079 3 0.5121247623 13.9356236690 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.952534157389721 @@ 3 2 -112.727518274004694 @@ 3 3 -112.678537768240886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7632 % Double Excitation Contribution (+/-): 0.2097 % / 1.0271 % ||T1||/||T2|| : 8.9363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.902327 | | 3 1 | 2 3 | 64 | | 0.383203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024086 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034669 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.027685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7369 % Double Excitation Contribution (+/-): 0.6019 % / 2.6613 % ||T1||/||T2|| : 5.4448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.888545 | | 3 1 | 2 2 | 33 | | -0.366200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047846 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.052186 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.057060 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.039804 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.037386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7554 % Double Excitation Contribution (+/-): 0.3219 % / 1.9227 % ||T1||/||T2|| : 6.5994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.375103 | | 3 1 | 2 3 | 64 | | 0.887907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.061488 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031157 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033453 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.031676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029964 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= 0.512125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238154 6.480502 2 0.463157 12.603142 3 0.512163 13.936667 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.678499420765419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.2097 % / 1.0270 % ||T1||/||T2|| : 8.9365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.902319 | | 3 1 | 2 3 | 64 | | 0.383224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024085 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034671 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.027685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7412 % Double Excitation Contribution (+/-): 0.6009 % / 2.6579 % ||T1||/||T2|| : 5.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.888569 | | 3 1 | 2 2 | 33 | | -0.366218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047795 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.052124 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.057024 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.039791 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.037335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7566 % Double Excitation Contribution (+/-): 0.3217 % / 1.9217 % ||T1||/||T2|| : 6.6011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.375127 | | 3 1 | 2 3 | 64 | | 0.887900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.061470 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031147 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033439 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.031666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029956 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= 0.463157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238356 6.485992 2 0.463233 12.605213 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.727429445966422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2090 % / 1.0229 % ||T1||/||T2|| : 8.9539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.902283 | | 3 1 | 2 3 | 64 | | 0.383356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024014 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034556 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.027579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7794 % Double Excitation Contribution (+/-): 0.5930 % / 2.6275 % ||T1||/||T2|| : 5.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.888786 | | 3 1 | 2 2 | 33 | | -0.366262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047387 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.051657 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.056525 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.039485 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035892 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239160 6.507887 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239159 6.507836 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.951503953429338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7858 % Double Excitation Contribution (+/-): 0.2064 % / 1.0078 % ||T1||/||T2|| : 9.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.902082 | | 3 1 | 2 3 | 64 | | 0.384003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023772 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034169 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.027149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022038 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.640835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3836173641 10.4387594846 2 0.3881032984 10.5608279653 3 0.6386160442 17.3776265421 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.807045166373413 @@ 4 2 -112.802559232113268 @@ 4 3 -112.552046486262995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4884 % Double Excitation Contribution : 6.5116 % ||T1||/||T2|| : 3.7891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.625816 | | 2 3 | 2 1 | 81 | | -0.249450 | | 3 2 | 1 1 | 49 | | 0.625816 | | 3 2 | 2 1 | 50 | | 0.249450 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.073635 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.073635 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.073635 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.073635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193379 Printed all double excitations greater than 0.051036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6409 % Double Excitation Contribution : 9.3591 % ||T1||/||T2|| : 3.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.618086 | | 2 3 | 2 1 | 81 | | 0.245580 | | 3 2 | 1 1 | 49 | | 0.618086 | | 3 2 | 2 1 | 50 | | 0.245580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.101037 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.088856 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.077609 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.077609 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.190411 Printed all double excitations greater than 0.061185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5629 % Double Excitation Contribution : 12.4371 % ||T1||/||T2|| : 2.6534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.262541 | | 2 3 | 2 1 | 81 | | 0.595277 | | 3 2 | 1 1 | 49 | | -0.262545 | | 3 2 | 2 1 | 50 | | 0.595286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.118449 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.095030 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.095031 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.071224 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.084512 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.084510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.187150 Printed all double excitations greater than 0.070533 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= 0.638616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383621 10.438869 2 0.388109 10.560985 3 0.638619 17.377699 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.552043825750260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4884 % Double Excitation Contribution : 6.5116 % ||T1||/||T2|| : 3.7891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.625816 | | 2 3 | 2 1 | 81 | | -0.249450 | | 3 2 | 1 1 | 49 | | 0.625816 | | 3 2 | 2 1 | 50 | | 0.249450 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.073635 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.073635 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.073635 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.073635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193379 Printed all double excitations greater than 0.051036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6409 % Double Excitation Contribution : 9.3591 % ||T1||/||T2|| : 3.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.618087 | | 2 3 | 2 1 | 81 | | 0.245578 | | 3 2 | 1 1 | 49 | | 0.618087 | | 3 2 | 2 1 | 50 | | 0.245578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.101037 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.088856 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.077609 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.077609 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.190411 Printed all double excitations greater than 0.061185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5628 % Double Excitation Contribution : 12.4372 % ||T1||/||T2|| : 2.6534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.262532 | | 2 3 | 2 1 | 81 | | 0.595281 | | 3 2 | 1 1 | 49 | | -0.262536 | | 3 2 | 2 1 | 50 | | 0.595290 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.118451 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.095031 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.095032 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.071224 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.084512 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.084511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.187150 Printed all double excitations greater than 0.070533 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= 0.388109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384084 10.451456 2 0.388753 10.578513 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= 0.388753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384083 10.451428 2 0.388752 10.578475 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.801910731152319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6637 % Double Excitation Contribution : 6.3363 % ||T1||/||T2|| : 3.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.626372 | | 2 3 | 2 1 | 81 | | -0.249907 | | 3 2 | 1 1 | 49 | | 0.626372 | | 3 2 | 2 1 | 50 | | 0.249907 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.072010 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.072010 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.072010 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.072010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193560 Printed all double excitations greater than 0.050344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8898 % Double Excitation Contribution : 9.1102 % ||T1||/||T2|| : 3.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.618874 | | 2 3 | 2 1 | 81 | | 0.246229 | | 3 2 | 1 1 | 49 | | 0.618874 | | 3 2 | 2 1 | 50 | | 0.246229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.098415 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.087302 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.076335 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.076335 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.087302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.190672 Printed all double excitations greater than 0.060366 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384090 10.451630 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.806572193076860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6637 % Double Excitation Contribution : 6.3363 % ||T1||/||T2|| : 3.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.626372 | | 2 3 | 2 1 | 81 | | -0.249907 | | 3 2 | 1 1 | 49 | | 0.626372 | | 3 2 | 2 1 | 50 | | 0.249907 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.072010 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.072010 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.072010 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.072010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193560 Printed all double excitations greater than 0.050344 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.638181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3580545682 9.7431604240 2 0.3768627686 10.2549575897 3 0.6122978955 16.6614732861 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.832607962270842 @@ 4 2 -112.813799761932302 @@ 4 3 -112.578364634965538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.2049 % / 1.3616 % ||T1||/||T2|| : 7.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.637415 | | 2 3 | 2 1 | 81 | | 0.256304 | | 3 2 | 1 1 | 49 | | 0.637415 | | 3 2 | 2 1 | 50 | | 0.256304 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035305 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.026276 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.026276 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5057 % Double Excitation Contribution (+/-): 0.2353 % / 2.2590 % ||T1||/||T2|| : 6.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.639605 | | 2 3 | 2 1 | 81 | | 0.252216 | | 3 2 | 1 1 | 49 | | -0.639605 | | 3 2 | 2 1 | 50 | | -0.252216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053638 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.043639 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.043639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8452 % Double Excitation Contribution (+/-): 7.6784 % / 88.4764 % ||T1||/||T2|| : 0.2000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.123406 | | 2 3 | 2 1 | 81 | | 0.053435 | | 3 2 | 1 1 | 49 | | -0.123406 | | 3 2 | 2 1 | 50 | | -0.053435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.229286 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.211353 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.229286 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.683372 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.305206 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.305206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.039218 Printed all double excitations greater than 0.196117 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= 0.612298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358076 9.743752 2 0.376928 10.256726 3 0.613160 16.684933 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= 0.613160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358077 9.743784 2 0.376928 10.256738 3 0.613132 16.684158 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.577530976255318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4383 % Double Excitation Contribution (+/-): 0.2045 % / 1.3572 % ||T1||/||T2|| : 7.9392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.637426 | | 2 3 | 2 1 | 81 | | 0.256342 | | 3 2 | 1 1 | 49 | | 0.637426 | | 3 2 | 2 1 | 50 | | 0.256342 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035212 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.026189 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.026189 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5139 % Double Excitation Contribution (+/-): 0.2349 % / 2.2512 % ||T1||/||T2|| : 6.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.639627 | | 2 3 | 2 1 | 81 | | 0.252257 | | 3 2 | 1 1 | 49 | | -0.639627 | | 3 2 | 2 1 | 50 | | -0.252257 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053466 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.043544 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.043544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8163 % Double Excitation Contribution (+/-): 7.6696 % / 88.5141 % ||T1||/||T2|| : 0.1992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.122995 | | 2 3 | 2 1 | 81 | | 0.053041 | | 3 2 | 1 1 | 49 | | -0.122995 | | 3 2 | 2 1 | 50 | | -0.053041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.229015 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.211217 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.229015 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.683517 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.305518 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.305518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.039071 Printed all double excitations greater than 0.196147 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= 0.376928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358281 9.749318 2 0.377485 10.271899 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= 0.377485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358281 9.749334 2 0.377486 10.271908 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.813176862653862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4762 % Double Excitation Contribution (+/-): 0.2022 % / 1.3216 % ||T1||/||T2|| : 8.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.637488 | | 2 3 | 2 1 | 81 | | 0.256675 | | 3 2 | 1 1 | 49 | | 0.637488 | | 3 2 | 2 1 | 50 | | 0.256675 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.034434 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.025515 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.025515 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.034434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5829 % Double Excitation Contribution (+/-): 0.2316 % / 2.1854 % ||T1||/||T2|| : 6.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.639784 | | 2 3 | 2 1 | 81 | | 0.252681 | | 3 2 | 1 1 | 49 | | -0.639784 | | 3 2 | 2 1 | 50 | | -0.252681 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.052023 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.042708 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.031094 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358301 9.749867 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.832361497734667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4784 % Double Excitation Contribution (+/-): 0.2020 % / 1.3196 % ||T1||/||T2|| : 8.0448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.637498 | | 2 3 | 2 1 | 81 | | 0.256684 | | 3 2 | 1 1 | 49 | | 0.637498 | | 3 2 | 2 1 | 50 | | 0.256684 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.034393 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.025479 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.025479 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.034393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024671 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7905478561 Total MP2 energy: -113.1710239131 Total CC2 energy: -113.1784844076 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4065685 | 11.06329 | 89231.464 | 96.39 | | ^1A1 | 2 | 0.4690210 | 12.76271 | 102938.209 | 95.38 | | ^1A1 | 3 | 0.5040801 | 13.71672 | 110632.793 | 96.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3371108 | 9.17325 | 73987.261 | 99.09 | | ^3A1 | 2 | 0.3680105 | 10.01407 | 80768.965 | 98.97 | | ^3A1 | 3 | 0.4444707 | 12.09466 | 97550.050 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3267494 | 8.89130 | 71713.205 | 96.07 | | ^1B1 | 2 | 0.5182169 | 14.10140 | 113735.453 | 93.23 | | ^1B1 | 3 | 0.5374797 | 14.62557 | 117963.149 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2434097 | 6.62351 | 53422.252 | 99.28 | | ^3B1 | 2 | 0.4641131 | 12.62916 | 101861.049 | 98.10 | | ^3B1 | 3 | 0.5209326 | 14.17530 | 114331.479 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3267494 | 8.89130 | 71713.205 | 96.07 | | ^1B2 | 2 | 0.5182169 | 14.10140 | 113735.453 | 93.23 | | ^1B2 | 3 | 0.5374797 | 14.62557 | 117963.149 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2434097 | 6.62351 | 53422.252 | 99.28 | | ^3B2 | 2 | 0.4641131 | 12.62916 | 101861.049 | 98.10 | | ^3B2 | 3 | 0.5209326 | 14.17530 | 114331.479 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3952057 | 10.75410 | 86737.632 | 96.21 | | ^1A2 | 2 | 0.4065685 | 11.06329 | 89231.472 | 95.59 | | ^1A2 | 3 | 0.6437790 | 17.51812 | 141293.164 | 94.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3680104 | 10.01407 | 80768.942 | 98.97 | | ^3A2 | 2 | 0.3943742 | 10.73147 | 86555.142 | 98.72 | | ^3A2 | 3 | 0.6415183 | 17.45660 | 140796.998 | 98.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7719159385 2 ^1A1 -112.7094634115 3 ^1A1 -112.6744043070 1 ^3A1 -112.8413736379 2 ^3A1 -112.8104739232 3 ^3A1 -112.7340136715 1 ^1B1 -112.8517350009 2 ^1B1 -112.6602675495 3 ^1B1 -112.6410047468 1 ^3B1 -112.9350747130 2 ^3B1 -112.7143713130 3 ^3B1 -112.6575518528 1 ^1B2 -112.8517350009 2 ^1B2 -112.6602675495 3 ^1B2 -112.6410047468 1 ^3B2 -112.9350747130 2 ^3B2 -112.7143713130 3 ^3B2 -112.6575518528 1 ^1A2 -112.7832786743 2 ^1A2 -112.7719159045 3 ^1A2 -112.5347053759 1 ^3A2 -112.8104740264 2 ^3A2 -112.7841101582 3 ^3A2 -112.5369660768 Total SCF energy: -112.7905478561 Total RSTAR energy: -113.1784844076 Total CCSD energy: -113.1708348772 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3895706 | 10.60075 | 85500.857 | 94.11 | | ^1A1 | 2 | 0.4705946 | 12.80553 | 103283.580 | 93.47 | | ^1A1 | 3 | 0.5042699 | 13.72188 | 110674.454 | 94.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3237926 | 8.81085 | 71064.269 | 98.98 | | ^3A1 | 2 | 0.3563796 | 9.69758 | 78216.289 | 98.79 | | ^3A1 | 3 | 0.4460804 | 12.13846 | 97903.326 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3246500 | 8.83417 | 71252.430 | 94.60 | | ^1B1 | 2 | 0.5159682 | 14.04021 | 113241.933 | 89.03 | | ^1B1 | 3 | 0.5396903 | 14.68572 | 118448.335 | 94.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2411636 | 6.56239 | 52929.284 | 99.04 | | ^3B1 | 2 | 0.4660737 | 12.68251 | 102291.358 | 98.04 | | ^3B1 | 3 | 0.5203353 | 14.15904 | 114200.390 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3246500 | 8.83417 | 71252.430 | 94.60 | | ^1B2 | 2 | 0.5159682 | 14.04021 | 113241.933 | 89.03 | | ^1B2 | 3 | 0.5396903 | 14.68572 | 118448.335 | 94.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2411636 | 6.56239 | 52929.284 | 99.04 | | ^3B2 | 2 | 0.4660737 | 12.68251 | 102291.358 | 98.04 | | ^3B2 | 3 | 0.5203353 | 14.15904 | 114200.390 | 98.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3844136 | 10.46043 | 84369.032 | 95.00 | | ^1A2 | 2 | 0.3895703 | 10.60075 | 85500.806 | 92.69 | | ^1A2 | 3 | 0.6408351 | 17.43801 | 140647.053 | 93.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3563815 | 9.69763 | 78216.704 | 98.79 | | ^3A2 | 2 | 0.3781336 | 10.28954 | 82990.734 | 98.11 | | ^3A2 | 3 | 0.6381807 | 17.36578 | 140064.465 | 98.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7812643031 2 ^1A1 -112.7002402557 3 ^1A1 -112.6665649559 1 ^3A1 -112.8470422397 2 ^3A1 -112.8144552407 3 ^3A1 -112.7247544995 1 ^1B1 -112.8461849147 2 ^1B1 -112.6548666604 3 ^1B1 -112.6311445460 1 ^3B1 -112.9296713107 2 ^3B1 -112.7047611541 3 ^3B1 -112.6504996087 1 ^1B2 -112.8461849147 2 ^1B2 -112.6548666604 3 ^1B2 -112.6311445460 1 ^3B2 -112.9296713107 2 ^3B2 -112.7047611541 3 ^3B2 -112.6504996087 1 ^1A2 -112.7864212805 2 ^1A2 -112.7812645349 3 ^1A2 -112.5299997459 1 ^3A2 -112.8144533465 2 ^3A2 -112.7927012678 3 ^3A2 -112.5326542131 Total SCF energy: -112.7905478561 Total RSTAR energy: -113.1708348772 Total CC3 energy: -113.1906625305 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3887525 | 10.57849 | 85321.313 | 92.76 | | ^1A1 | 2 | 0.4617083 | 12.56372 | 101333.265 | 91.65 | | ^1A1 | 3 | 0.4965791 | 13.51260 | 108986.512 | 92.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3272540 | 8.90503 | 71823.956 | 98.73 | | ^3A1 | 2 | 0.3582991 | 9.74982 | 78637.573 | 98.48 | | ^3A1 | 3 | 0.4372501 | 11.89818 | 95965.302 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3210878 | 8.73724 | 70470.621 | 93.18 | | ^1B1 | 2 | 0.5050145 | 13.74214 | 110837.863 | 82.12 | | ^1B1 | 3 | 0.5324875 | 14.48972 | 116867.495 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2391586 | 6.50784 | 52489.240 | 98.79 | | ^3B1 | 2 | 0.4632331 | 12.60521 | 101667.910 | 96.78 | | ^3B1 | 3 | 0.5121631 | 13.93667 | 112406.809 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3210878 | 8.73724 | 70470.621 | 93.18 | | ^1B2 | 2 | 0.5050145 | 13.74214 | 110837.863 | 82.12 | | ^1B2 | 3 | 0.5324875 | 14.48972 | 116867.495 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2391586 | 6.50784 | 52489.240 | 98.79 | | ^3B2 | 2 | 0.4632331 | 12.60521 | 101667.910 | 96.78 | | ^3B2 | 3 | 0.5121631 | 13.93667 | 112406.809 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3840903 | 10.45163 | 84298.084 | 93.66 | | ^1A2 | 2 | 0.3887518 | 10.57847 | 85321.157 | 90.89 | | ^1A2 | 3 | 0.6386187 | 17.37770 | 140160.604 | 87.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3583010 | 9.74987 | 78637.986 | 98.48 | | ^3A2 | 2 | 0.3774857 | 10.27191 | 82848.527 | 97.58 | | ^3A2 | 3 | 0.6131316 | 16.68416 | 134566.821 | 3.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8019100217 2 ^1A1 -112.7289542006 3 ^1A1 -112.6940834395 1 ^3A1 -112.8634085062 2 ^3A1 -112.8323633809 3 ^3A1 -112.7534124379 1 ^1B1 -112.8695747536 2 ^1B1 -112.6856480622 3 ^1B1 -112.6581750404 1 ^3B1 -112.9515039534 2 ^3B1 -112.7274294460 3 ^3B1 -112.6784994208 1 ^1B2 -112.8695747536 2 ^1B2 -112.6856480622 3 ^1B2 -112.6581750404 1 ^3B2 -112.9515039534 2 ^3B2 -112.7274294460 3 ^3B2 -112.6784994208 1 ^1A2 -112.8065721931 2 ^1A2 -112.8019107312 3 ^1A2 -112.5520438258 1 ^3A2 -112.8323614977 2 ^3A2 -112.8131768627 3 ^3A2 -112.5775309763 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39804.097 10001.553 Date and time (Linux) : Wed Jan 22 18:08:30 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 3 minutes 31 seconds Total wall time used in DALTON: 2 hours 46 minutes 44 seconds Date and time (Linux) : Wed Jan 22 18:08:30 2020 Host name : nazare066.cluster