************************************************************************ *************** 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 16:02:01 2020 Host name : nazare013.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 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.15735304 Isotope 1 6 : 0.00000000 0.00000000 -1.54264696 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 -1.5426469593 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.996319 0.000000 1.000000 0.000000 IC 13.996319 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36107.99 MHz ( 1.204433 cm-1) @ Nuclear repulsion energy : 17.777777777778 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 0.00294257 0.00747927 0.02494815 Time used in DERHAM is 0.12 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 4.25 seconds Total CPU time used in HERMIT: 4.56 seconds Total wall time used in HERMIT: 1.15 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 -20.682591 -11.341144 -1.451340 -0.805453 -0.502728 -0.221644 Huckel EWMO eigenvalues for symmetry : 2 -0.669854 -0.353246 Huckel EWMO eigenvalues for symmetry : 3 -0.669854 -0.353246 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 16:02:02 2020 Host name : nazare013.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 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -112.436952712 2.05D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.001623 @ MULPOP C 0.73; O -0.73; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.576707186 1.14D+00 -1.40D-01 5 1 1 0 Virial theorem: -V/T = 2.016494 @ MULPOP C 0.10; O -0.10; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.635326653 3.07D-01 -5.86D-02 5 1 1 0 Virial theorem: -V/T = 2.005382 @ MULPOP C 0.44; O -0.44; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.639754521 7.90D-02 -4.43D-03 5 1 1 0 Virial theorem: -V/T = 2.008150 @ MULPOP C 0.41; O -0.41; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -112.640562637 3.04D-02 -8.08D-04 5 1 1 0 Virial theorem: -V/T = 2.008226 @ MULPOP C 0.40; O -0.40; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.640804316 1.71D-02 -2.42D-04 5 1 1 0 Virial theorem: -V/T = 2.008157 @ MULPOP C 0.40; O -0.40; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -112.640863634 2.30D-03 -5.93D-05 5 1 1 0 Virial theorem: -V/T = 2.008183 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 8 -112.640864987 3.66D-04 -1.35D-06 5 1 1 0 Virial theorem: -V/T = 2.008182 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 9 -112.640865012 3.21D-05 -2.50D-08 5 1 1 0 Virial theorem: -V/T = 2.008180 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 10 -112.640865012 5.09D-06 -1.29D-10 5 1 1 0 Virial theorem: -V/T = 2.008180 @ MULPOP C 0.41; O -0.41; ----------------------------------------------------------------------------- @ 11 -112.640865012 9.70D-07 -1.65D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.640865011929 9.70D-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 -20.65817314 -11.47719101 -1.34516322 -0.79346443 -0.55803609 0.19015412 0.19913986 0.42703622 0.46217540 0.55184455 0.71010239 0.79479704 0.89360237 1.21868631 1.27543976 1.54788277 1.69653491 1.86191296 1.99538787 2.02369372 2.10135418 2.48424825 2.60120183 3.47148436 3.59905374 2 B1 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134 0.96928263 1.53575027 1.80332643 1.84201004 1.99194766 2.25841459 2.59735212 3.42762998 3.87676756 3.99620442 4.13464435 4.74630735 5.06810037 6.13351764 6.16273315 6.38681576 3 B2 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134 0.96928263 1.53575027 1.80332643 1.84201004 1.99194766 2.25841459 2.59735212 3.42762998 3.87676756 3.99620442 4.13464435 4.74630735 5.06810037 6.13351764 6.16273315 6.38681576 4 A2 0.55184455 1.27543976 1.69653491 2.02369372 3.59905374 3.79206977 4.19431412 5.00759242 5.48854575 6.24015779 7.35338197 9.32018728 9.66543350 11.68614775 12.12979955 21.46725310 E(LUMO) : 0.03690739 au (symmetry 2) - E(HOMO) : -0.53518979 au (symmetry 2) ------------------------------------------ gap : 0.57209718 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.475 0.903 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.640865011929 @ Nuclear repulsion: 17.777777777778 @ Electronic energy: -130.418642789707 @ Final gradient norm: 0.000000969939 Date and time (Linux) : Wed Jan 22 16:02:03 2020 Host name : nazare013.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 -0.0000 1.0023 -0.0059 -0.0039 0.0011 0.0124 -0.0025 2 C :s -0.0000 0.0070 0.3215 0.8142 0.4166 -0.2778 0.2173 3 C :s 0.0008 0.0056 0.0092 0.0225 -0.0366 -1.4010 0.0896 4 C :s -0.0029 -0.0144 -0.0574 -0.0130 0.1000 0.0892 0.5767 5 C :s -0.0000 -0.0058 -0.0589 -0.1210 0.1808 6.3965 1.0252 6 C :pz 0.0002 0.0179 0.2027 0.0079 -0.7027 0.1765 0.1388 7 C :pz -0.0001 -0.0098 0.0022 0.0029 0.0033 -0.1970 0.2124 8 C :pz -0.0016 -0.0107 -0.0751 -0.0298 0.0978 1.1310 -0.5940 9 C :pz -0.0001 -0.0044 -0.0414 -0.0270 0.1099 0.2778 2.3301 10 C :dxx -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090 11 C :dyy -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090 12 C :dzz 0.0003 -0.0016 0.0040 0.0045 -0.0011 0.0181 0.0106 13 C :dxx 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808 14 C :dyy 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808 15 C :dzz -0.0016 0.0075 0.0084 -0.0054 -0.0271 -0.2728 -0.0682 16 C :dxx 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540 17 C :dyy 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540 18 C :dzz -0.0003 0.0014 0.0033 0.0059 -0.0096 -0.8296 0.4639 22 C :fxxz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002 23 C :fyyz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002 24 C :fzzz -0.0002 0.0008 0.0053 0.0011 -0.0029 -0.0771 0.1508 26 C :g500 -0.0001 -0.0005 0.0000 0.0008 0.0014 0.0130 -0.0103 30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 0.0072 0.0126 31 O :s 1.0017 -0.0001 -0.0084 -0.0003 0.0017 -0.0125 -0.0277 32 O :s 0.0062 0.0003 0.8529 -0.4038 0.0884 -0.1650 -0.3443 33 O :s 0.0003 -0.0004 0.0058 -0.0058 0.0016 0.1647 0.3484 34 O :s -0.0026 -0.0005 -0.0124 -0.0072 0.0033 0.1787 0.3768 35 O :s -0.0021 0.0003 -0.0386 -0.0643 0.0221 -2.0140 -4.5474 36 O :pz -0.0097 -0.0003 -0.1119 -0.4714 0.5898 -0.0348 0.2073 37 O :pz 0.0069 -0.0007 0.0056 0.0071 -0.0022 0.0446 0.0175 38 O :pz -0.0009 0.0031 -0.0275 0.0002 -0.0084 -0.1274 -0.0133 39 O :pz 0.0020 0.0001 0.0158 0.0246 0.0205 0.4347 1.2203 40 O :dxx -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107 41 O :dyy -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107 43 O :dxx 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200 44 O :dyy 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200 45 O :dzz 0.0014 -0.0001 -0.0002 0.0049 -0.0036 0.0191 0.0449 46 O :dxx 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604 47 O :dyy 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604 48 O :dzz 0.0011 -0.0004 0.0136 0.0118 -0.0167 0.0852 0.1946 52 O :fxxz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162 53 O :fyyz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162 54 O :fzzz 0.0003 -0.0003 0.0010 -0.0010 0.0035 0.0315 0.0338 Orbital 8 9 10 11 12 13 14 1 C :s -0.0032 -0.0094 -0.0000 0.0031 -0.0636 -0.0233 0.0491 2 C :s 0.2917 -0.2227 -0.0000 0.0283 -0.9101 -0.1129 0.2789 3 C :s -0.0300 -0.4808 -0.0000 0.0895 3.4623 0.6574 -0.4204 4 C :s 1.7677 2.2362 0.0000 -1.3906 -2.9935 -0.3983 -2.7174 5 C :s -1.5546 1.1101 0.0000 -3.7490 -7.5062 0.5908 -0.9085 6 C :pz 0.6501 -0.4692 -0.0000 -0.0124 0.0594 1.0045 0.6718 7 C :pz -1.0268 -0.3313 0.0000 0.8398 -0.0942 1.0146 5.0647 8 C :pz 5.2302 2.5814 -0.0000 -4.3817 0.2496 -3.7815 -22.9882 9 C :pz -1.4693 1.1184 0.0000 -1.9619 -0.4303 1.9032 -0.7311 10 C :dxx 0.0230 -0.0060 0.2016 -0.0132 -0.0240 -0.0939 0.0672 11 C :dyy 0.0230 -0.0060 -0.2016 -0.0132 -0.0240 -0.0939 0.0672 12 C :dzz -0.0210 0.0385 0.0000 0.0194 -0.0975 0.1732 -0.2524 13 C :dxx -0.1049 -0.0514 -1.0417 0.0883 0.5646 0.5990 -0.5093 14 C :dyy -0.1049 -0.0514 1.0417 0.0883 0.5646 0.5990 -0.5093 15 C :dzz 0.1386 -0.1562 -0.0000 -0.1484 0.9613 -0.8504 1.2922 16 C :dxx 0.2806 -0.2105 0.6495 -0.0435 2.1487 -0.0590 -0.2635 17 C :dyy 0.2806 -0.2105 -0.6495 -0.0435 2.1487 -0.0590 -0.2635 18 C :dzz 0.4536 1.0219 0.0000 -0.5270 1.7014 1.6679 -3.1711 19 C :fxxz -0.0234 -0.0046 -0.0001 0.0197 0.0011 0.0288 0.1000 20 C :fyyz -0.0234 -0.0046 0.0001 0.0197 0.0011 0.0288 0.1000 21 C :fzzz -0.0206 -0.0015 0.0000 0.0028 0.0048 0.0148 0.0981 22 C :fxxz -0.4828 -0.1900 0.0045 0.3503 -0.0101 0.4514 2.2147 23 C :fyyz -0.4828 -0.1900 -0.0045 0.3503 -0.0101 0.4514 2.2147 24 C :fzzz -0.4315 -0.0219 0.0000 0.2863 -0.0363 0.5446 2.0821 25 C :g500 0.0090 -0.0041 0.0970 -0.0071 0.0005 -0.0437 0.0378 26 C :g500 0.0181 -0.0083 0.0000 -0.0143 0.0009 -0.0874 0.0756 27 C :g500 -0.0008 0.0084 0.0970 0.0091 -0.0323 0.0377 -0.0800 28 C :g500 0.0090 -0.0041 -0.0970 -0.0071 0.0005 -0.0437 0.0378 29 C :g500 -0.0008 0.0084 -0.0970 0.0091 -0.0323 0.0377 -0.0800 30 C :g500 -0.0045 0.0285 0.0000 0.0026 -0.0374 0.0928 -0.1428 31 O :s 0.0368 0.0258 0.0000 0.1290 0.0106 -0.0219 -0.0090 32 O :s -0.1384 0.1254 0.0000 0.1612 0.0129 -0.1345 -0.1097 33 O :s -0.3205 -0.0592 0.0000 -1.6435 -0.1640 0.3548 -0.3452 34 O :s -0.4088 -0.1327 -0.0000 -2.0623 -0.1187 0.2719 -0.6731 35 O :s 0.8941 -3.0534 -0.0000 14.7973 1.1344 -5.3494 11.8520 36 O :pz 0.2776 -0.5565 0.0000 0.1142 -0.1941 0.4889 -0.4005 37 O :pz 0.1902 0.0853 -0.0000 -0.3006 0.2018 -0.6679 0.8524 38 O :pz -0.7888 -0.3082 -0.0000 1.0928 -0.9168 2.7790 -3.3240 39 O :pz 1.7212 2.4039 -0.0000 -3.5856 0.6862 0.2174 -3.6367 40 O :dxx -0.0142 -0.0044 0.0040 -0.0529 -0.0032 0.0081 -0.0061 41 O :dyy -0.0142 -0.0044 -0.0040 -0.0529 -0.0032 0.0081 -0.0061 42 O :dzz -0.0155 -0.0162 0.0000 -0.0493 -0.0056 0.0060 0.0200 43 O :dxx -0.0339 -0.0167 -0.0072 -0.1037 -0.0130 0.0209 -0.0071 44 O :dyy -0.0339 -0.0167 0.0072 -0.1037 -0.0130 0.0209 -0.0071 45 O :dzz 0.0142 0.0461 -0.0000 -0.1595 -0.0158 0.0584 -0.1396 46 O :dxx -0.2749 0.0189 0.0225 -1.6117 -0.1354 0.3122 -0.4161 47 O :dyy -0.2749 0.0189 -0.0225 -1.6117 -0.1354 0.3122 -0.4161 48 O :dzz -0.4448 -0.4398 0.0000 -1.3372 -0.1485 0.2569 -0.0695 49 O :fxxz 0.0078 0.0091 -0.0009 -0.0066 0.0041 -0.0113 0.0129 50 O :fyyz 0.0078 0.0091 0.0009 -0.0066 0.0041 -0.0113 0.0129 52 O :fxxz 0.1020 0.0736 0.0004 -0.1221 0.0796 -0.2604 0.3125 53 O :fyyz 0.1020 0.0736 -0.0004 -0.1221 0.0796 -0.2604 0.3125 54 O :fzzz 0.1304 0.1248 -0.0000 -0.1602 0.0875 -0.2598 0.2329 55 O :g500 -0.0040 -0.0006 0.0010 -0.0184 -0.0018 0.0042 -0.0040 56 O :g500 -0.0081 -0.0012 0.0000 -0.0368 -0.0037 0.0084 -0.0080 57 O :g500 -0.0071 -0.0037 0.0015 -0.0373 -0.0005 0.0036 -0.0033 58 O :g500 -0.0040 -0.0006 -0.0010 -0.0184 -0.0018 0.0042 -0.0040 59 O :g500 -0.0071 -0.0037 -0.0015 -0.0373 -0.0005 0.0036 -0.0033 60 O :g500 -0.0069 -0.0075 0.0000 -0.0151 -0.0008 -0.0014 0.0167 Orbital 15 10 C :dxx 0.0460 11 C :dyy -0.0460 13 C :dxx -0.2550 14 C :dyy 0.2550 16 C :dxx 0.2097 17 C :dyy -0.2097 19 C :fxxz 0.0108 20 C :fyyz -0.0108 22 C :fxxz -0.0954 23 C :fyyz 0.0954 25 C :g500 0.0217 27 C :g500 0.0241 28 C :g500 -0.0217 29 C :g500 -0.0241 40 O :dxx -0.0393 41 O :dyy 0.0393 43 O :dxx 0.1210 44 O :dyy -0.1210 46 O :dxx -0.5104 47 O :dyy 0.5104 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708 2 C :px -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532 3 C :px 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540 4 C :px 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102 5 C :dxz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513 6 C :dxz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054 7 C :dxz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526 8 C :fxxx -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072 9 C :fxyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072 10 C :fxzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077 11 C :fxxx -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353 12 C :fxyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353 13 C :fxzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259 14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274 15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274 16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533 17 O :px -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260 18 O :px 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187 19 O :px 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339 20 O :px -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912 21 O :dxz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553 22 O :dxz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271 23 O :dxz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466 24 O :fxxx -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001 25 O :fxyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001 26 O :fxzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029 27 O :fxxx -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413 28 O :fxyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413 29 O :fxzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116 Orbital 8 9 10 11 1 C :px -0.0751 0.0000 0.0335 -1.0257 2 C :px 0.1681 -0.0000 0.1009 2.5211 3 C :px -0.8905 0.0000 -0.2378 -11.6750 4 C :px -0.0771 -0.0000 0.5301 1.3313 5 C :dxz 0.7897 -0.0000 0.6005 -0.0137 6 C :dxz -4.7666 0.0000 -3.7534 0.0172 7 C :dxz 0.6810 -0.0000 1.0202 0.0280 8 C :fxxx 0.0085 -0.0230 0.0054 0.0951 9 C :fxyy 0.0085 0.0690 0.0054 0.0951 10 C :fxzz -0.0012 0.0000 -0.0412 0.1012 11 C :fxxx 0.0970 0.2146 -0.0907 1.6969 12 C :fxyy 0.0970 -0.6437 -0.0907 1.6969 13 C :fxzz 0.1384 -0.0000 0.4213 1.6578 14 C :g500 0.4080 0.0007 0.3036 -0.0050 15 C :g500 0.4080 -0.0021 0.3036 -0.0050 16 C :g500 0.3994 -0.0000 0.3268 0.0022 17 O :px 0.4914 -0.0000 -0.4581 -0.1001 18 O :px 2.4625 0.0000 -2.7717 -0.5452 19 O :px -9.1143 0.0000 10.1544 1.9599 20 O :px 0.9842 0.0000 -1.5731 -0.2618 21 O :dxz -0.0245 -0.0000 -0.0154 0.0017 22 O :dxz 0.0605 0.0000 0.0542 -0.0285 23 O :dxz -0.6483 0.0000 0.0869 0.1167 24 O :fxxx 0.0400 -0.0011 -0.0461 -0.0074 25 O :fxyy 0.0400 0.0032 -0.0461 -0.0074 26 O :fxzz 0.0387 -0.0000 -0.0324 -0.0036 27 O :fxxx 1.0481 0.0092 -1.1572 -0.2120 28 O :fxyy 1.0481 -0.0276 -1.1572 -0.2120 29 O :fxzz 1.0449 -0.0000 -1.2837 -0.2367 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708 2 C :py -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532 3 C :py 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540 4 C :py 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102 5 C :dyz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513 6 C :dyz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054 7 C :dyz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526 8 C :fxxy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072 9 C :fyyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072 10 C :fyzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077 11 C :fxxy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353 12 C :fyyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353 13 C :fyzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259 14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274 15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274 16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533 17 O :py -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260 18 O :py 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187 19 O :py 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339 20 O :py -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912 21 O :dyz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553 22 O :dyz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271 23 O :dyz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466 24 O :fxxy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001 25 O :fyyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001 26 O :fyzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029 27 O :fxxy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413 28 O :fyyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413 29 O :fyzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116 Orbital 8 9 10 11 1 C :py -0.0751 -0.0000 0.0335 -1.0257 2 C :py 0.1681 0.0000 0.1009 2.5211 3 C :py -0.8905 0.0000 -0.2378 -11.6750 4 C :py -0.0771 0.0000 0.5301 1.3313 5 C :dyz 0.7897 0.0000 0.6005 -0.0137 6 C :dyz -4.7666 -0.0000 -3.7534 0.0172 7 C :dyz 0.6810 -0.0000 1.0202 0.0280 8 C :fxxy 0.0085 0.0690 0.0054 0.0951 9 C :fyyy 0.0085 -0.0230 0.0054 0.0951 10 C :fyzz -0.0012 -0.0000 -0.0412 0.1012 11 C :fxxy 0.0970 -0.6437 -0.0907 1.6969 12 C :fyyy 0.0970 0.2146 -0.0907 1.6969 13 C :fyzz 0.1384 -0.0000 0.4213 1.6578 14 C :g500 0.4080 -0.0021 0.3036 -0.0050 15 C :g500 0.4080 0.0007 0.3036 -0.0050 16 C :g500 0.3994 0.0000 0.3268 0.0022 17 O :py 0.4914 -0.0000 -0.4581 -0.1001 18 O :py 2.4625 0.0000 -2.7717 -0.5452 19 O :py -9.1143 0.0000 10.1544 1.9599 20 O :py 0.9842 0.0000 -1.5731 -0.2618 21 O :dyz -0.0245 -0.0000 -0.0154 0.0017 22 O :dyz 0.0605 0.0000 0.0542 -0.0285 23 O :dyz -0.6483 -0.0000 0.0869 0.1167 24 O :fxxy 0.0400 0.0032 -0.0461 -0.0074 25 O :fyyy 0.0400 -0.0011 -0.0461 -0.0074 26 O :fyzz 0.0387 -0.0000 -0.0324 -0.0036 27 O :fxxy 1.0481 -0.0276 -1.1572 -0.2120 28 O :fyyy 1.0481 0.0092 -1.1572 -0.2120 29 O :fyzz 1.0449 -0.0000 -1.2837 -0.2367 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4031 -0.0919 1.1535 0.1132 -0.9963 -2.4920 -0.2385 2 C :dxy 2.0834 0.5099 -6.9604 -0.6714 4.3482 11.4082 1.0771 3 C :dxy -1.2989 -0.4195 1.2137 0.2780 -0.4350 -0.9858 -0.2743 4 C :fxyz 0.0003 -0.0216 0.0016 -0.1071 0.0436 -0.0321 -0.0139 5 C :fxyz -0.0089 0.1909 -0.0503 1.0908 -0.3476 0.2032 -0.1989 6 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127 7 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127 8 C :g500 -0.1939 -0.0481 0.5965 0.0557 -0.3642 -1.2709 -0.1091 9 O :dxy -0.0079 0.0786 0.0088 -0.0171 -0.0169 -0.0039 -0.0198 10 O :dxy 0.0143 -0.2419 -0.0450 0.0378 0.3029 -0.0135 -0.9452 11 O :dxy -0.0449 1.0208 0.0410 -0.5904 -0.0338 -0.0505 0.8465 12 O :fxyz 0.0019 -0.0013 -0.0035 0.0014 0.0719 -0.0367 0.0238 13 O :fxyz -0.0007 0.0011 0.0328 -0.0468 -0.8733 0.4922 -0.2916 14 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378 15 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378 16 O :g500 -0.0029 0.0142 0.0029 -0.0042 -0.0021 -0.0073 -0.0435 Orbital 8 9 10 1 C :dxy -0.0000 -0.1981 -0.0249 2 C :dxy 0.0000 0.9385 0.0774 3 C :dxy -0.0000 0.0148 0.0658 4 C :fxyz -0.0000 0.1986 -1.1802 5 C :fxyz -0.0000 0.1632 0.6749 6 C :g500 -0.2887 -0.2006 -0.0322 7 C :g500 0.2887 -0.2006 -0.0322 8 C :g500 0.0000 0.5611 0.1541 9 O :dxy -0.0000 -0.0260 0.0358 10 O :dxy 0.0000 0.0398 -0.0998 11 O :dxy 0.0000 -0.2309 -0.2246 12 O :fxyz 0.0000 -0.0296 -0.0045 13 O :fxyz 0.0000 0.5440 0.1732 14 O :g500 -0.0020 -0.0172 0.0197 15 O :g500 0.0020 -0.0172 0.0197 16 O :g500 0.0000 0.0556 0.0035 Total CPU time used in SIRIUS : 2.57 seconds Total wall time used in SIRIUS : 0.93 seconds Date and time (Linux) : Wed Jan 22 16:02:03 2020 Host name : nazare013.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 -20.6582 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4772 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 : -113.0764560434754600 Iter. 1: Coupled cluster CC2 energy : -113.0727555279872689 Iter. 2: Coupled cluster CC2 energy : -113.0943169291832362 Iter. 3: Coupled cluster CC2 energy : -113.1113136306411207 Iter. 4: Coupled cluster CC2 energy : -113.1110859739724930 Iter. 5: Coupled cluster CC2 energy : -113.1106385546201523 Iter. 6: Coupled cluster CC2 energy : -113.1108611262865224 Iter. 7: Coupled cluster CC2 energy : -113.1108551282938208 Iter. 8: Coupled cluster CC2 energy : -113.1108373882008209 Iter. 9: Coupled cluster CC2 energy : -113.1108382051166785 Iter. 10: Coupled cluster CC2 energy : -113.1108376799454192 Iter. 11: Coupled cluster CC2 energy : -113.1108381164813608 Iter. 12: Coupled cluster CC2 energy : -113.1108378655351743 Iter. 13: Coupled cluster CC2 energy : -113.1108378422791816 Iter. 14: Coupled cluster CC2 energy : -113.1108378282195730 Iter. 15: Coupled cluster CC2 energy : -113.1108378186448675 CC2 energy converged to within 0.10D-07 is -113.110837818645 Final 2-norm of the CC vector function: 4.53579917D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6408650119 Total MP2 energy: -113.0764560435 Total CC2 energy: -113.1108378186 +--------------------------------------------+ ! 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.166 Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2362518808 6.4287406994 2 0.2967673577 8.0754505910 3 0.4727131853 12.8631801056 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.874585937822218 @@ 1 2 -112.814070460956572 @@ 1 3 -112.638124633369983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4295 % Double Excitation Contribution : 6.5705 % ||T1||/||T2|| : 3.7709 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 | | -0.663888 | | 3 3 | 1 1 | 197 | | 0.663888 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.111142 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.058959 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.111142 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.058959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.193318 Printed all double excitations greater than 0.051266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9472 % Double Excitation Contribution : 11.0528 % ||T1||/||T2|| : 2.8368 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 | | 0.609223 | | 3 3 | 1 1 | 197 | | 0.609223 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.116242 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.193358 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.116242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8982 Printed all single excitations greater than 0.188624 Printed all double excitations greater than 0.066491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4682 % Double Excitation Contribution : 6.5318 % ||T1||/||T2|| : 3.7828 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 | | -0.925085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 3 2 | 114 57 | 6498 | -0.056759 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.055694 | | 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | -0.102598 | | 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | -0.102598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.193358 Printed all double excitations greater than 0.051115 -------------------------- 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.166 Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1775113598 4.8303298135 2 0.2035908667 5.5399892947 3 0.4132605517 11.2453916503 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.933326458830365 @@ 1 2 -112.907246951971743 @@ 1 3 -112.697577266976737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2678 % Double Excitation Contribution (+/-): 1.0577 % / 0.6745 % ||T1||/||T2|| : 7.5319 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 | | 0.676473 | | 3 3 | 1 1 | 197 | | 0.676473 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.076519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9624 % Double Excitation Contribution (+/-): 0.3828 % / 1.6547 % ||T1||/||T2|| : 6.9338 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 | | -0.678110 | | 3 3 | 1 1 | 197 | | 0.678110 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.089059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2787 % Double Excitation Contribution (+/-): 0.5681 % / 1.1532 % ||T1||/||T2|| : 7.5562 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 | | -0.342741 | | 1 1 | 2 3 | 112 | | -0.783367 | | 1 1 | 3 3 | 113 | | -0.352455 | | 1 1 | 4 3 | 114 | | 0.327725 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | -0.031686 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.039894 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | -0.031686 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.039894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026240 ******************************************************************************* -------------------------- 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. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2317883069 6.3072806755 2 0.4398721361 11.9695296983 3 0.4634705022 12.6116739063 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.879049511706626 @@ 2 2 -112.670965682557252 @@ 2 3 -112.647367316409117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8470 % Double Excitation Contribution : 6.1530 % ||T1||/||T2|| : 3.9054 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 | | 0.937417 | | 2 1 | 2 3 | 64 | | 0.196500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099720 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.062619 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.118800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193749 Printed all double excitations greater than 0.049610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7313 % Double Excitation Contribution : 11.2687 % ||T1||/||T2|| : 2.8061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.374826 | | 2 1 | 1 2 | 32 | | 0.811182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.142181 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.068588 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.179076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.188395 Printed all double excitations greater than 0.067138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0386 % Double Excitation Contribution : 7.9614 % ||T1||/||T2|| : 3.4001 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 | | 0.746477 | | 1 2 | 2 1 | 95 | | 0.500450 | | 2 1 | 1 2 | 32 | | 0.251323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.059722 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.133128 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.111871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.191874 Printed all double excitations greater than 0.056432 ******************************************************************************* -------------------------- 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. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1788107165 4.8656871062 2 0.3594939536 9.7823280939 3 0.4383759581 11.9288166243 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.932027102193672 @@ 2 2 -112.751343864997651 @@ 2 3 -112.672461860542100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6892 % Double Excitation Contribution (+/-): 0.3834 % / 0.9274 % ||T1||/||T2|| : 8.6769 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 | | 0.950055 | | 2 1 | 2 3 | 64 | | 0.226584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033658 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.043862 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.033315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1046 % Double Excitation Contribution (+/-): 0.7750 % / 2.1203 % ||T1||/||T2|| : 5.7912 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 | | -0.931008 | | 2 1 | 2 2 | 33 | | -0.239256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.053796 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.070461 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.055610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0198 % Double Excitation Contribution (+/-): 0.5378 % / 1.4424 % ||T1||/||T2|| : 7.0357 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 | | 0.440539 | | 1 2 | 2 1 | 95 | | 0.781258 | | 1 2 | 3 1 | 96 | | 0.293853 | | 1 2 | 4 1 | 97 | | -0.249816 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.052088 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.040221 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.045460 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.031525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028144 ******************************************************************************* -------------------------- 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.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2317883069 6.3072806755 2 0.4398721361 11.9695296983 3 0.4634705022 12.6116739063 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.879049511706626 @@ 3 2 -112.670965682557252 @@ 3 3 -112.647367316409117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8470 % Double Excitation Contribution : 6.1530 % ||T1||/||T2|| : 3.9054 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 | | 0.937417 | | 3 1 | 2 3 | 64 | | 0.196500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.118800 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.062619 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193749 Printed all double excitations greater than 0.049610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7313 % Double Excitation Contribution : 11.2687 % ||T1||/||T2|| : 2.8061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.374826 | | 3 1 | 1 2 | 32 | | 0.811182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.179076 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.068588 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.142181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.188395 Printed all double excitations greater than 0.067138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0386 % Double Excitation Contribution : 7.9614 % ||T1||/||T2|| : 3.4001 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 | | 0.746477 | | 1 3 | 2 1 | 111 | | 0.500450 | | 3 1 | 1 2 | 32 | | 0.251323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.133128 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.059722 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.111871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.191874 Printed all double excitations greater than 0.056432 ******************************************************************************* -------------------------- 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.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1788107165 4.8656871062 2 0.3594939536 9.7823280939 3 0.4383759581 11.9288166243 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.932027102193658 @@ 3 2 -112.751343864997637 @@ 3 3 -112.672461860542114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6892 % Double Excitation Contribution (+/-): 0.3834 % / 0.9274 % ||T1||/||T2|| : 8.6769 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 | | 0.950055 | | 3 1 | 2 3 | 64 | | 0.226584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033315 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.043862 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1046 % Double Excitation Contribution (+/-): 0.7750 % / 2.1203 % ||T1||/||T2|| : 5.7912 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 | | -0.931008 | | 3 1 | 2 2 | 33 | | -0.239256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.055610 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.070461 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.053796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0198 % Double Excitation Contribution (+/-): 0.5378 % / 1.4424 % ||T1||/||T2|| : 7.0357 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 | | 0.440539 | | 1 3 | 2 1 | 111 | | 0.781258 | | 1 3 | 3 1 | 112 | | 0.293853 | | 1 3 | 4 1 | 113 | | -0.249816 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.031525 | | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.045460 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.052088 | | 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.040221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028144 ******************************************************************************* -------------------------- 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 0.2255202851 6.1367191248 2 0.2362518653 6.4287402776 3 0.5416770697 14.7397828619 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.885317533553788 @@ 4 2 -112.874585953323916 @@ 4 3 -112.569160748923409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3634 % Double Excitation Contribution : 7.6366 % ||T1||/||T2|| : 3.4778 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 | | 0.659768 | | 3 2 | 1 1 | 49 | | -0.659756 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.099011 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.099012 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.099011 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.099012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192212 Printed all double excitations greater than 0.055269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0271 % Double Excitation Contribution : 8.9729 % ||T1||/||T2|| : 3.1851 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 | | 0.655290 | | 3 2 | 1 1 | 49 | | 0.655306 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.113588 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.105809 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.105811 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.113587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.190816 Printed all double excitations greater than 0.059909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0828 % Double Excitation Contribution : 9.9172 % ||T1||/||T2|| : 3.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.645360 | | 3 2 | 2 1 | 50 | | 0.645334 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.124487 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.116442 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.116450 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.124496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.189824 Printed all double excitations greater than 0.062983 ******************************************************************************* -------------------------- 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 0.2035881238 5.5399146580 2 0.2240728210 6.0973316221 3 0.5424080764 14.7596745657 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.907249694818674 @@ 4 2 -112.886764997685532 @@ 4 3 -112.568429742236432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9623 % Double Excitation Contribution (+/-): 0.3829 % / 1.6548 % ||T1||/||T2|| : 6.9337 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 | | 0.678111 | | 3 2 | 1 1 | 49 | | 0.678115 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046532 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.042525 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.042525 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.046531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5050 % Double Excitation Contribution (+/-): 0.4222 % / 2.0728 % ||T1||/||T2|| : 6.2514 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 | | -0.678035 | | 3 2 | 1 1 | 49 | | 0.678039 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054769 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.046731 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046730 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.054770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6419 % Double Excitation Contribution (+/-): 0.9100 % / 2.4481 % ||T1||/||T2|| : 5.3646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.670377 | | 3 2 | 2 1 | 50 | | 0.670587 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.062776 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.045908 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.058600 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.045893 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.058581 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.062756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.036650 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 : -113.1108378186448675 Iter. 1: Coupled cluster CCSD energy : -113.0221598033517694 Iter. 2: Coupled cluster CCSD energy : -113.0499651955243792 Iter. 3: Coupled cluster CCSD energy : -113.0588655146575832 Iter. 4: Coupled cluster CCSD energy : -113.0588466565605614 Iter. 5: Coupled cluster CCSD energy : -113.0585614215550407 Iter. 6: Coupled cluster CCSD energy : -113.0582826891657220 Iter. 7: Coupled cluster CCSD energy : -113.0581363954697025 Iter. 8: Coupled cluster CCSD energy : -113.0581344049881523 Iter. 9: Coupled cluster CCSD energy : -113.0581255775076670 Iter. 10: Coupled cluster CCSD energy : -113.0581284235525743 Iter. 11: Coupled cluster CCSD energy : -113.0581265468331367 Iter. 12: Coupled cluster CCSD energy : -113.0581264957064462 Iter. 13: Coupled cluster CCSD energy : -113.0581263671607104 Iter. 14: Coupled cluster CCSD energy : -113.0581263670018473 CCSD energy converged to within 0.10D-07 is -113.058126367002 Final 2-norm of the CC vector function: 4.85843377D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6408650119 Total RSTAR energy: -113.1108378186 Total CCSD energy: -113.0581263670 +--------------------------------------------+ ! 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 0.1993424641 5.4243843791 2 0.3247130787 8.8358923435 3 0.4865921509 13.2408459710 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.858783902933141 @@ 1 2 -112.733413288263819 @@ 1 3 -112.571534216127091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2452 % Double Excitation Contribution : 7.7548 % ||T1||/||T2|| : 3.4489 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 | | -0.659805 | | 3 3 | 1 1 | 197 | | 0.659805 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.124994 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.059905 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.124994 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.059905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192089 Printed all double excitations greater than 0.055695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7032 % Double Excitation Contribution : 8.2968 % ||T1||/||T2|| : 3.3246 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 | | 0.227842 | | 1 1 | 3 3 | 113 | | 0.217178 | | 1 1 | 4 3 | 114 | | -0.222720 | | 2 2 | 1 1 | 166 | | 0.593396 | | 3 3 | 1 1 | 197 | | 0.593396 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.110861 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.114713 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.110861 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.067990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191524 Printed all double excitations greater than 0.057608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8940 % Double Excitation Contribution : 8.1060 % ||T1||/||T2|| : 3.3670 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 | | 0.323917 | | 1 1 | 2 3 | 112 | | -0.832466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.065023 | | 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | -0.072609 | | 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | -0.072609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9015 Printed all single excitations greater than 0.191723 Printed all double excitations greater than 0.056942 -------------------------- 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 0.1457425787 3.9658573040 2 0.1733820128 4.7179645643 3 0.4093728130 11.1396008988 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.912383788329663 @@ 1 2 -112.884744354241406 @@ 1 3 -112.648753554031700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5410 % Double Excitation Contribution (+/-): 0.7278 % / 0.7311 % ||T1||/||T2|| : 8.2183 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 | | 0.677296 | | 3 3 | 1 1 | 197 | | 0.677296 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1567 % Double Excitation Contribution (+/-): 0.2350 % / 1.6084 % ||T1||/||T2|| : 7.2972 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 | | -0.679054 | | 3 3 | 1 1 | 197 | | 0.679054 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.083692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2986 % Double Excitation Contribution (+/-): 0.3010 % / 1.4004 % ||T1||/||T2|| : 7.6011 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 | | -0.265571 | | 1 1 | 2 3 | 112 | | -0.768761 | | 1 1 | 3 3 | 113 | | -0.398115 | | 1 1 | 4 3 | 114 | | 0.377943 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.034113 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.034113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026087 ******************************************************************************* -------------------------- 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 0.2204423663 5.9985419254 2 0.4172585019 11.3541814112 3 0.4479887865 12.1903949909 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.837684000705863 @@ 2 2 -112.640867865060883 @@ 2 3 -112.610137580514902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2970 % Double Excitation Contribution : 5.7030 % ||T1||/||T2|| : 4.0663 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 | | 0.937567 | | 2 1 | 2 3 | 64 | | 0.206445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070649 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.062094 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.101975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194213 Printed all double excitations greater than 0.047762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6731 % Double Excitation Contribution : 26.3269 % ||T1||/||T2|| : 1.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.369335 | | 2 1 | 1 2 | 32 | | 0.711796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.151516 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.338425 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.118864 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.187491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9110 Printed all single excitations greater than 0.171666 Printed all double excitations greater than 0.102619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4556 % Double Excitation Contribution : 11.5444 % ||T1||/||T2|| : 2.7681 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 | | 0.469977 | | 1 2 | 2 1 | 95 | | 0.676134 | | 1 2 | 3 1 | 96 | | 0.245415 | | 1 2 | 4 1 | 97 | | -0.193052 | | 2 1 | 1 2 | 32 | | 0.292449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.081859 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.098553 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.145995 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.075974 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.111059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.188102 Printed all double excitations greater than 0.067954 ******************************************************************************* -------------------------- 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 0.1631502741 4.4395447936 2 0.3499960784 9.5238777606 3 0.4115862799 11.1998323981 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.894976092862834 @@ 2 2 -112.708130288629704 @@ 2 3 -112.646540087093967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7200 % Double Excitation Contribution (+/-): 0.2246 % / 1.0554 % ||T1||/||T2|| : 8.7821 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 | | 0.948637 | | 2 1 | 2 3 | 64 | | 0.236697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024109 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039016 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3937 % Double Excitation Contribution (+/-): 0.3965 % / 3.2098 % ||T1||/||T2|| : 5.1701 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 | | -0.919519 | | 2 1 | 2 2 | 33 | | -0.235471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | 0.039133 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.043944 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.092604 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.039336 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.045273 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.078003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6843 % Double Excitation Contribution (+/-): 0.2844 % / 2.0312 % ||T1||/||T2|| : 6.4949 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 | | 0.321771 | | 1 2 | 2 1 | 95 | | 0.775624 | | 1 2 | 3 1 | 96 | | 0.371716 | | 1 2 | 4 1 | 97 | | -0.307730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.056234 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.036298 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.030921 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.035652 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.031704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030435 ******************************************************************************* -------------------------- 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 0.2204423663 5.9985419254 2 0.4172585019 11.3541814112 3 0.4479887865 12.1903949909 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.837684000705877 @@ 3 2 -112.640867865060898 @@ 3 3 -112.610137580514902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2970 % Double Excitation Contribution : 5.7030 % ||T1||/||T2|| : 4.0663 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 | | 0.937567 | | 3 1 | 2 3 | 64 | | 0.206445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101975 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.062094 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194213 Printed all double excitations greater than 0.047762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6731 % Double Excitation Contribution : 26.3269 % ||T1||/||T2|| : 1.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.369335 | | 3 1 | 1 2 | 32 | | 0.711796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.118864 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.338425 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.151516 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.187491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9110 Printed all single excitations greater than 0.171666 Printed all double excitations greater than 0.102619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4556 % Double Excitation Contribution : 11.5444 % ||T1||/||T2|| : 2.7681 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 | | 0.469977 | | 1 3 | 2 1 | 111 | | 0.676134 | | 1 3 | 3 1 | 112 | | 0.245415 | | 1 3 | 4 1 | 113 | | -0.193052 | | 3 1 | 1 2 | 32 | | 0.292449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.145995 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.075974 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.098553 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.081859 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.111059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.188102 Printed all double excitations greater than 0.067954 ******************************************************************************* -------------------------- 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 0.1631502741 4.4395447936 2 0.3499960784 9.5238777606 3 0.4115862799 11.1998323981 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.894976092862848 @@ 3 2 -112.708130288629718 @@ 3 3 -112.646540087093953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7200 % Double Excitation Contribution (+/-): 0.2246 % / 1.0554 % ||T1||/||T2|| : 8.7821 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 | | 0.948637 | | 3 1 | 2 3 | 64 | | 0.236697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027925 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039016 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3937 % Double Excitation Contribution (+/-): 0.3965 % / 3.2098 % ||T1||/||T2|| : 5.1701 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 | | -0.919519 | | 3 1 | 2 2 | 33 | | -0.235471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039336 | | 3 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | 0.039133 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.092604 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.043944 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.078003 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.045273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6843 % Double Excitation Contribution (+/-): 0.2844 % / 2.0312 % ||T1||/||T2|| : 6.4949 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 | | 0.321771 | | 1 3 | 2 1 | 111 | | 0.775624 | | 1 3 | 3 1 | 112 | | 0.371716 | | 1 3 | 4 1 | 113 | | -0.307730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035652 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.030921 | | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.036298 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.056234 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.031704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030435 ******************************************************************************* -------------------------- 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 0.1958709514 5.3299197128 2 0.1993425043 5.4243854733 3 0.5439333000 14.8011780105 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.862255415649358 @@ 4 2 -112.858783862724906 @@ 4 3 -112.514193067015810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0731 % Double Excitation Contribution : 7.9269 % ||T1||/||T2|| : 3.4081 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 | | 0.659047 | | 3 2 | 1 1 | 49 | | -0.659047 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.103115 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.103115 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.103115 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.103115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191910 Printed all double excitations greater than 0.056309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3063 % Double Excitation Contribution : 10.6937 % ||T1||/||T2|| : 2.8899 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 | | 0.649210 | | 3 2 | 1 1 | 49 | | 0.649210 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.129177 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.116795 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.116795 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.129177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.189004 Printed all double excitations greater than 0.065403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5680 % Double Excitation Contribution : 8.4320 % ||T1||/||T2|| : 3.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.652450 | | 3 2 | 2 1 | 50 | | 0.652432 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.105783 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.078322 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.078324 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.105786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.191382 Printed all double excitations greater than 0.058076 ******************************************************************************* -------------------------- 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 0.1733824100 4.7179753744 2 0.1897359121 5.1629768015 3 0.5234764411 14.2445185642 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.884743956979236 @@ 4 2 -112.868390454942116 @@ 4 3 -112.534649925882377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1567 % Double Excitation Contribution (+/-): 0.2350 % / 1.6083 % ||T1||/||T2|| : 7.2973 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 | | 0.679056 | | 3 2 | 1 1 | 49 | | 0.679056 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.047104 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.036585 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.036585 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.047104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4307 % Double Excitation Contribution (+/-): 0.2324 % / 2.3368 % ||T1||/||T2|| : 6.1580 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 | | -0.678114 | | 3 2 | 1 1 | 49 | | 0.678114 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060725 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.043470 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.043470 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.060725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7969 % Double Excitation Contribution (+/-): 7.4506 % / 91.7525 % ||T1||/||T2|| : 0.0896 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 | | -0.059832 | | 3 2 | 1 1 | 49 | | 0.059832 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.242720 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.859656 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.201544 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.201544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.017854 Printed all double excitations greater than 0.199202 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 : -113.0581263670018473 Iter. 1: Coupled cluster CC3 energy : -113.1029800844069655 Iter. 2: Coupled cluster CC3 energy : -113.0970432786988624 Iter. 3: Coupled cluster CC3 energy : -113.0990658789756225 Iter. 4: Coupled cluster CC3 energy : -113.1001805432473759 Iter. 5: Coupled cluster CC3 energy : -113.1001140177192781 Iter. 6: Coupled cluster CC3 energy : -113.1001687737909833 Iter. 7: Coupled cluster CC3 energy : -113.1001822853453405 Iter. 8: Coupled cluster CC3 energy : -113.1001816653566152 Iter. 9: Coupled cluster CC3 energy : -113.1001820763113983 Iter. 10: Coupled cluster CC3 energy : -113.1001819619821589 Iter. 11: Coupled cluster CC3 energy : -113.1001821440731590 Iter. 12: Coupled cluster CC3 energy : -113.1001822136486652 Iter. 13: Coupled cluster CC3 energy : -113.1001822307222113 Iter. 14: Coupled cluster CC3 energy : -113.1001822368709213 CC3 energy converged to within 0.10D-07 is -113.100182236871 Final 2-norm of the CC vector function: 6.73996337D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6408650119 Total RSTAR energy: -113.0581263670 Total CC3 energy: -113.1001822369 +--------------------------------------------+ ! 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= 0.486592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2073289845 5.6417086538 2 0.3232280040 8.7954814031 3 0.4683670781 12.7449165126 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.892853252416700 @@ 1 2 -112.776954232915315 @@ 1 3 -112.631815158804088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3319 % Double Excitation Contribution : 11.6681 % ||T1||/||T2|| : 2.7514 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 | | -0.645858 | | 3 3 | 1 1 | 197 | | 0.645858 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.165126 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.088627 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.165126 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.088627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.187970 Printed all double excitations greater than 0.068317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2060 % Double Excitation Contribution : 19.7940 % ||T1||/||T2|| : 2.0130 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 | | 0.233954 | | 1 1 | 3 3 | 113 | | 0.215895 | | 1 1 | 4 3 | 114 | | -0.215727 | | 2 2 | 1 1 | 166 | | 0.538073 | | 3 3 | 1 1 | 197 | | 0.538073 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.179226 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.092445 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.227621 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.179226 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.092445 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.105291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.179116 Printed all double excitations greater than 0.088981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3148 % Double Excitation Contribution : 18.6852 % ||T1||/||T2|| : 2.0861 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 | | 0.474116 | | 1 1 | 2 3 | 112 | | -0.698513 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.148529 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.092109 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.148529 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.092109 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.088979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8841 Printed all single excitations greater than 0.180349 Printed all double excitations greater than 0.086453 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= 0.468367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207463 5.645354 2 0.322991 8.789044 3 0.468588 12.750928 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= 0.468588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207462 5.645338 2 0.322991 8.789020 3 0.468585 12.750847 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.631597219204679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4157 % Double Excitation Contribution : 11.5843 % ||T1||/||T2|| : 2.7627 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 | | -0.646179 | | 3 3 | 1 1 | 197 | | 0.646179 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.164254 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.088106 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.164254 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.088106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.188059 Printed all double excitations greater than 0.068071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6451 % Double Excitation Contribution : 19.3549 % ||T1||/||T2|| : 2.0412 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 | | 0.233133 | | 1 1 | 3 3 | 113 | | 0.215565 | | 1 1 | 4 3 | 114 | | -0.215670 | | 2 2 | 1 1 | 166 | | 0.540594 | | 3 3 | 1 1 | 197 | | 0.540594 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.177271 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.091137 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.223048 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.177271 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.091137 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.105514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.179605 Printed all double excitations greater than 0.087988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7240 % Double Excitation Contribution : 18.2760 % ||T1||/||T2|| : 2.1146 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 | | 0.461330 | | 1 1 | 2 3 | 112 | | -0.709896 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.144840 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.090358 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.144840 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.090358 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.088968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8849 Printed all single excitations greater than 0.180803 Printed all double excitations greater than 0.085501 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= 0.322991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208448 5.672159 2 0.321900 8.759341 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= 0.321900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208451 5.672227 2 0.321898 8.759282 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.778284535657448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9867 % Double Excitation Contribution : 11.0133 % ||T1||/||T2|| : 2.8425 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 | | -0.648348 | | 3 3 | 1 1 | 197 | | 0.648348 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.158279 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.084524 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.158279 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.084524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.188665 Printed all double excitations greater than 0.066373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2358 % Double Excitation Contribution : 16.7642 % ||T1||/||T2|| : 2.2282 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 | | 0.228303 | | 1 1 | 3 3 | 113 | | 0.213490 | | 1 1 | 4 3 | 114 | | -0.215214 | | 2 2 | 1 1 | 166 | | 0.555270 | | 3 3 | 1 1 | 197 | | 0.555270 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.164854 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.082855 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.195230 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.164854 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082855 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.105834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.182467 Printed all double excitations greater than 0.081888 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209138 5.690929 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209136 5.690892 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.891045800732201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3401 % Double Excitation Contribution : 10.6599 % ||T1||/||T2|| : 2.8950 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 | | -0.649685 | | 3 3 | 1 1 | 197 | | 0.649685 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.154528 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082229 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.154528 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.189040 Printed all double excitations greater than 0.065299 -------------------------- 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= 0.409373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621724738 4.4129374930 2 0.1865005359 5.0749377380 3 0.3991385614 10.8611127463 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.938009763066674 @@ 1 2 -112.913681700960922 @@ 1 3 -112.701043675506639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5980 % Double Excitation Contribution (+/-): 1.5251 % / 0.8769 % ||T1||/||T2|| : 6.3743 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 | | 0.674413 | | 3 3 | 1 1 | 197 | | 0.674413 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.030997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8933 % Double Excitation Contribution (+/-): 0.2724 % / 2.8342 % ||T1||/||T2|| : 5.5847 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 | | -0.674914 | | 3 3 | 1 1 | 197 | | 0.674914 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.124597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5690 % Double Excitation Contribution (+/-): 0.3952 % / 2.0358 % ||T1||/||T2|| : 6.3352 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 | | -0.280373 | | 1 1 | 2 3 | 112 | | -0.777244 | | 1 1 | 3 3 | 113 | | -0.373222 | | 1 1 | 4 3 | 114 | | 0.357959 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.041794 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.041794 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.031739 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.031739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031183 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= 0.399139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162141 4.412071 2 0.186510 5.075199 3 0.399247 10.864058 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= 0.399247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162142 4.412100 2 0.186511 5.075222 3 0.399246 10.864037 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.700936207277763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6115 % Double Excitation Contribution (+/-): 1.5124 % / 0.8761 % ||T1||/||T2|| : 6.3927 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 | | 0.674463 | | 3 3 | 1 1 | 197 | | 0.674463 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.096369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9098 % Double Excitation Contribution (+/-): 0.2719 % / 2.8183 % ||T1||/||T2|| : 5.6000 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 | | -0.674974 | | 3 3 | 1 1 | 197 | | 0.674974 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.124105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5730 % Double Excitation Contribution (+/-): 0.3942 % / 2.0328 % ||T1||/||T2|| : 6.3406 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 | | -0.280356 | | 1 1 | 2 3 | 112 | | -0.777265 | | 1 1 | 3 3 | 113 | | -0.373267 | | 1 1 | 4 3 | 114 | | 0.358008 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | -0.041729 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | -0.041729 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.031720 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.031720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031158 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= 0.186511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161630 4.398185 2 0.186746 5.081620 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= 0.186746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161632 4.398229 2 0.186747 5.081656 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.913434823706524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8309 % Double Excitation Contribution (+/-): 1.3014 % / 0.8678 % ||T1||/||T2|| : 6.7157 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 | | 0.675277 | | 3 3 | 1 1 | 197 | | 0.675277 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.087187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1876 % Double Excitation Contribution (+/-): 0.2691 % / 2.5433 % ||T1||/||T2|| : 5.8786 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 | | -0.676026 | | 3 3 | 1 1 | 197 | | 0.676026 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.115081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.033540 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161592 4.397135 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.938590504247486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8503 % Double Excitation Contribution (+/-): 1.2829 % / 0.8668 % ||T1||/||T2|| : 6.7467 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 | | 0.675348 | | 3 3 | 1 1 | 197 | | 0.675348 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.086349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029324 ******************************************************************************* -------------------------- 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= 0.447989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2208854014 6.0105975239 2 0.3761590643 10.2358088228 3 0.4483748564 12.2009004884 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.879296835467940 @@ 2 2 -112.724023172566433 @@ 2 3 -112.651807380442122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6033 % Double Excitation Contribution : 8.3967 % ||T1||/||T2|| : 3.3030 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 | | 0.928923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.102815 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068807 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.138713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9030 % Double Excitation Contribution : 58.0970 % ||T1||/||T2|| : 0.8493 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 | | 0.607518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.268778 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.532893 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.330741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.129465 Printed all double excitations greater than 0.152443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8998 % Double Excitation Contribution : 20.1002 % ||T1||/||T2|| : 1.9938 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 | | 0.330570 | | 1 2 | 2 1 | 95 | | 0.732342 | | 1 2 | 3 1 | 96 | | 0.286271 | | 1 2 | 4 1 | 97 | | -0.238708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.144699 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.226755 | | 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.112248 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.178773 Printed all double excitations greater than 0.089667 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= 0.448375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220883 6.010522 2 0.376143 10.235376 3 0.448372 12.200836 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.651809743244513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6033 % Double Excitation Contribution : 8.3967 % ||T1||/||T2|| : 3.3029 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 | | 0.928922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.102815 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068807 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.138712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9019 % Double Excitation Contribution : 58.0981 % ||T1||/||T2|| : 0.8493 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 | | 0.607518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.268783 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.532894 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.330749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.129463 Printed all double excitations greater than 0.152444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9006 % Double Excitation Contribution : 20.0994 % ||T1||/||T2|| : 1.9938 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 | | 0.330570 | | 1 2 | 2 1 | 95 | | 0.732346 | | 1 2 | 3 1 | 96 | | 0.286272 | | 1 2 | 4 1 | 97 | | -0.238710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.144700 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.226752 | | 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.112247 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.178774 Printed all double excitations greater than 0.089665 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= 0.376143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221368 6.023728 2 0.378657 10.303769 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= 0.378657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221350 6.023252 2 0.378573 10.301496 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.721609195856644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7957 % Double Excitation Contribution : 8.2043 % ||T1||/||T2|| : 3.3450 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 | | 0.929761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.100668 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068665 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.136572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7940 % Double Excitation Contribution : 57.2060 % ||T1||/||T2|| : 0.8649 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 | | 0.613085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.262261 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.527583 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.329958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.130834 Printed all double excitations greater than 0.151269 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222366 6.050900 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222361 6.050738 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.877821697957273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1426 % Double Excitation Contribution : 7.8574 % ||T1||/||T2|| : 3.4245 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 | | 0.931232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.096724 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068353 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.132550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.191982 Printed all double excitations greater than 0.056062 ******************************************************************************* -------------------------- 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= 0.411586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1633409473 4.4447332737 2 0.3331402215 9.0652065643 3 0.3874130408 10.5420451000 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.936841289588500 @@ 2 2 -112.767042015323369 @@ 2 3 -112.712769196114763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9980 % Double Excitation Contribution (+/-): 0.3560 % / 1.6460 % ||T1||/||T2|| : 6.9963 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 | | 0.944836 | | 2 1 | 2 3 | 64 | | 0.219277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036943 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055652 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.036890 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.032016 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6488 % Double Excitation Contribution (+/-): 2.2673 % / 12.0839 % ||T1||/||T2|| : 2.4430 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 | | -0.859159 | | 2 1 | 2 2 | 33 | | -0.212799 | | 2 1 | 1 3 | 63 | | 0.216638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.130777 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.193701 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.079067 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.087720 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.205590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.185093 Printed all double excitations greater than 0.075766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5674 % Double Excitation Contribution (+/-): 9.3701 % / 51.0624 % ||T1||/||T2|| : 0.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.233622 | | 1 2 | 4 1 | 97 | | 0.133400 | | 2 1 | 1 2 | 32 | | -0.511161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.259383 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.428567 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.165160 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.457512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9062 Printed all single excitations greater than 0.125805 Printed all double excitations greater than 0.155477 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= 0.387413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163551 4.450453 2 0.333694 9.080286 3 0.388330 10.566984 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= 0.388330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163546 4.450318 2 0.333691 9.080204 3 0.388302 10.566225 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.711880589718717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0107 % Double Excitation Contribution (+/-): 0.3536 % / 1.6356 % ||T1||/||T2|| : 7.0192 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 | | 0.944945 | | 2 1 | 2 3 | 64 | | 0.219489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036702 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055383 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.036640 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.031912 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9205 % Double Excitation Contribution (+/-): 2.1959 % / 11.8835 % ||T1||/||T2|| : 2.4703 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 | | -0.861186 | | 2 1 | 2 2 | 33 | | -0.213267 | | 2 1 | 1 3 | 63 | | 0.214026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.128499 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.191516 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.078230 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.087421 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.203853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.185387 Printed all double excitations greater than 0.075045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6219 % Double Excitation Contribution (+/-): 9.4016 % / 50.9765 % ||T1||/||T2|| : 0.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.240749 | | 1 2 | 3 1 | 96 | | -0.128964 | | 1 2 | 4 1 | 97 | | 0.136313 | | 2 1 | 1 2 | 32 | | -0.506861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.259859 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.426770 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.166489 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.458076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.125892 Printed all double excitations greater than 0.155407 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= 0.333691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164001 4.462695 2 0.334854 9.111842 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= 0.334854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163995 4.462537 2 0.334855 9.111867 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.765327284188331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0371 % Double Excitation Contribution (+/-): 0.3489 % / 1.6140 % ||T1||/||T2|| : 7.0672 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 | | 0.945176 | | 2 1 | 2 3 | 64 | | 0.219976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036203 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.054813 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.036145 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.031692 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4935 % Double Excitation Contribution (+/-): 2.0467 % / 11.4598 % ||T1||/||T2|| : 2.5306 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 | | -0.865405 | | 2 1 | 2 2 | 33 | | -0.214288 | | 2 1 | 1 3 | 63 | | 0.208403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.123595 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.187090 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.076470 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.086629 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.199924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.186004 Printed all double excitations greater than 0.073502 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165300 4.498045 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165295 4.497906 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.934887231041401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1114 % Double Excitation Contribution (+/-): 0.3358 % / 1.5527 % ||T1||/||T2|| : 7.2076 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 | | 0.945813 | | 2 1 | 2 3 | 64 | | 0.221192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.034843 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.053260 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.034676 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.030976 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027485 ******************************************************************************* -------------------------- 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= 0.447989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2208854014 6.0105975239 2 0.3761590643 10.2358088228 3 0.4483748564 12.2009004884 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.879296835467926 @@ 3 2 -112.724023172566433 @@ 3 3 -112.651807380442122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6033 % Double Excitation Contribution : 8.3967 % ||T1||/||T2|| : 3.3030 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 | | 0.928923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.138713 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068807 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.102815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9030 % Double Excitation Contribution : 58.0970 % ||T1||/||T2|| : 0.8493 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 | | 0.607518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.532893 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.268778 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.330741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.129465 Printed all double excitations greater than 0.152443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8998 % Double Excitation Contribution : 20.1002 % ||T1||/||T2|| : 1.9938 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 | | 0.330570 | | 1 3 | 2 1 | 111 | | 0.732342 | | 1 3 | 3 1 | 112 | | 0.286271 | | 1 3 | 4 1 | 113 | | -0.238708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.144699 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174249 | | 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.112248 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.226755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.178773 Printed all double excitations greater than 0.089667 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= 0.448375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220883 6.010522 2 0.376143 10.235376 3 0.448372 12.200836 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.651809743244527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6033 % Double Excitation Contribution : 8.3967 % ||T1||/||T2|| : 3.3029 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 | | 0.928922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.138712 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068807 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.102815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9019 % Double Excitation Contribution : 58.0981 % ||T1||/||T2|| : 0.8493 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 | | 0.607518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.532894 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.268783 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.330749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.129463 Printed all double excitations greater than 0.152444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9006 % Double Excitation Contribution : 20.0994 % ||T1||/||T2|| : 1.9938 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 | | 0.330570 | | 1 3 | 2 1 | 111 | | 0.732346 | | 1 3 | 3 1 | 112 | | 0.286272 | | 1 3 | 4 1 | 113 | | -0.238710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.144700 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174237 | | 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.112247 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.226752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.178774 Printed all double excitations greater than 0.089665 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= 0.376143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221368 6.023728 2 0.378657 10.303769 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= 0.378657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221350 6.023252 2 0.378573 10.301496 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.721609195856630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7957 % Double Excitation Contribution : 8.2043 % ||T1||/||T2|| : 3.3450 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 | | 0.929761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.136572 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068665 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.100668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7940 % Double Excitation Contribution : 57.2060 % ||T1||/||T2|| : 0.8649 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 | | 0.613085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.527583 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.262261 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.329958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.130834 Printed all double excitations greater than 0.151269 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222366 6.050900 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222361 6.050738 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.877821697957273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1426 % Double Excitation Contribution : 7.8574 % ||T1||/||T2|| : 3.4245 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 | | 0.931232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.132550 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | 0.068353 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.096724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.191982 Printed all double excitations greater than 0.056062 ******************************************************************************* -------------------------- 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= 0.411586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1633409473 4.4447332737 2 0.3331402215 9.0652065643 3 0.3874130408 10.5420451000 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.936841289588486 @@ 3 2 -112.767042015323355 @@ 3 3 -112.712769196114763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9980 % Double Excitation Contribution (+/-): 0.3560 % / 1.6460 % ||T1||/||T2|| : 6.9963 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 | | 0.944836 | | 3 1 | 2 3 | 64 | | 0.219277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.036890 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.055652 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039412 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036943 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.032016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6488 % Double Excitation Contribution (+/-): 2.2673 % / 12.0839 % ||T1||/||T2|| : 2.4430 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 | | -0.859159 | | 3 1 | 2 2 | 33 | | -0.212799 | | 3 1 | 1 3 | 63 | | 0.216638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.079067 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.193701 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.130777 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.205590 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.087720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.185093 Printed all double excitations greater than 0.075766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5674 % Double Excitation Contribution (+/-): 9.3701 % / 51.0624 % ||T1||/||T2|| : 0.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.233622 | | 1 3 | 4 1 | 113 | | 0.133400 | | 3 1 | 1 2 | 32 | | -0.511161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.428567 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.259383 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.457512 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.165160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9062 Printed all single excitations greater than 0.125805 Printed all double excitations greater than 0.155477 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= 0.387413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163551 4.450453 2 0.333694 9.080286 3 0.388330 10.566984 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= 0.388330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163546 4.450318 2 0.333691 9.080204 3 0.388302 10.566225 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.711880589718717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0107 % Double Excitation Contribution (+/-): 0.3536 % / 1.6356 % ||T1||/||T2|| : 7.0192 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 | | 0.944945 | | 3 1 | 2 3 | 64 | | 0.219489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.036640 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.055383 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039203 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036702 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.031912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9205 % Double Excitation Contribution (+/-): 2.1959 % / 11.8835 % ||T1||/||T2|| : 2.4703 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 | | -0.861186 | | 3 1 | 2 2 | 33 | | -0.213267 | | 3 1 | 1 3 | 63 | | 0.214026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.078230 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.191516 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.128499 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.203853 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.087421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.185387 Printed all double excitations greater than 0.075045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6219 % Double Excitation Contribution (+/-): 9.4016 % / 50.9765 % ||T1||/||T2|| : 0.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.240749 | | 1 3 | 3 1 | 112 | | -0.128964 | | 1 3 | 4 1 | 113 | | 0.136313 | | 3 1 | 1 2 | 32 | | -0.506861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.426770 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.259859 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.458076 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.166489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.125892 Printed all double excitations greater than 0.155407 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= 0.333691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164001 4.462695 2 0.334854 9.111842 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= 0.334854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163995 4.462537 2 0.334855 9.111867 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.765327284188331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0371 % Double Excitation Contribution (+/-): 0.3489 % / 1.6140 % ||T1||/||T2|| : 7.0672 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 | | 0.945176 | | 3 1 | 2 3 | 64 | | 0.219976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.036145 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.054813 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038764 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036203 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.031692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4935 % Double Excitation Contribution (+/-): 2.0467 % / 11.4598 % ||T1||/||T2|| : 2.5306 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 | | -0.865405 | | 3 1 | 2 2 | 33 | | -0.214288 | | 3 1 | 1 3 | 63 | | 0.208403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.076470 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.187090 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.123595 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.199924 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.086629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.186004 Printed all double excitations greater than 0.073502 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165300 4.498045 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165295 4.497906 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.934887231041387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1114 % Double Excitation Contribution (+/-): 0.3358 % / 1.5527 % ||T1||/||T2|| : 7.2076 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 | | 0.945813 | | 3 1 | 2 3 | 64 | | 0.221192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.034676 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.053260 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037389 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.034843 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.030976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027485 ******************************************************************************* -------------------------- 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= 0.543933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2039738290 5.5504102295 2 0.2068858503 5.6296503603 3 0.4679558867 12.7337274259 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.896208407877282 @@ 4 2 -112.893296386563293 @@ 4 3 -112.632226350186485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9873 % Double Excitation Contribution : 14.0127 % ||T1||/||T2|| : 2.4772 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 | | 0.636891 | | 3 2 | 1 1 | 49 | | -0.636891 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.149403 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.149403 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.149403 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.149403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.185459 Printed all double excitations greater than 0.074867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1285 % Double Excitation Contribution : 16.8715 % ||T1||/||T2|| : 2.2197 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 | | 0.626506 | | 3 2 | 1 1 | 49 | | 0.626506 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.170033 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.156622 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.156622 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.170033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.182350 Printed all double excitations greater than 0.082150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5181 % Double Excitation Contribution : 98.4819 % ||T1||/||T2|| : 0.1242 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 | | 0.039852 | | 3 2 | 1 1 | 49 | | 0.039852 | | 4 1 | 1 3 | 33 | | -0.098875 | | 4 1 | 3 3 | 35 | | -0.036008 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.913974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.024642 Printed all double excitations greater than 0.198476 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= 0.467956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204358 5.560870 2 0.207466 5.645424 3 0.471648 12.834184 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= 0.471648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204337 5.560303 2 0.207436 5.644633 3 0.471475 12.829497 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= 0.471475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204339 5.560344 2 0.207438 5.644681 3 0.471483 12.829716 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.628698819766953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5353 % Double Excitation Contribution : 13.4647 % ||T1||/||T2|| : 2.5351 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 | | 0.638976 | | 3 2 | 1 1 | 49 | | -0.638976 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.145525 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.145525 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.145525 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.186049 Printed all double excitations greater than 0.073389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6656 % Double Excitation Contribution : 16.3344 % ||T1||/||T2|| : 2.2632 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 | | 0.628581 | | 3 2 | 1 1 | 49 | | 0.628581 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.166627 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.153230 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.153230 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.166627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.182938 Printed all double excitations greater than 0.080832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5475 % Double Excitation Contribution : 98.4525 % ||T1||/||T2|| : 0.1254 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 | | 0.038966 | | 3 2 | 1 1 | 49 | | 0.038966 | | 4 1 | 1 3 | 33 | | -0.100895 | | 4 1 | 3 3 | 35 | | -0.036407 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.913688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.024879 Printed all double excitations greater than 0.198447 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= 0.207438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205558 5.593525 2 0.209141 5.691029 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= 0.209141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205547 5.593222 2 0.209131 5.690736 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.891051533808920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9345 % Double Excitation Contribution : 12.0655 % ||T1||/||T2|| : 2.6997 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 | | 0.644265 | | 3 2 | 1 1 | 49 | | -0.644265 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.135269 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.135269 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.135269 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.187547 Printed all double excitations greater than 0.069471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0725 % Double Excitation Contribution : 14.9275 % ||T1||/||T2|| : 2.3873 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 | | 0.633979 | | 3 2 | 1 1 | 49 | | 0.633979 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.157454 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.144146 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.144146 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.157454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.184470 Printed all double excitations greater than 0.077272 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205566 5.593741 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.894616017354778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9469 % Double Excitation Contribution : 12.0531 % ||T1||/||T2|| : 2.7012 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 | | 0.644310 | | 3 2 | 1 1 | 49 | | -0.644310 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.135183 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.135183 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.135183 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.187560 Printed all double excitations greater than 0.069435 ******************************************************************************* -------------------------- 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= 0.523476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864622741 5.0738965808 2 0.1989211454 5.4129197141 3 0.4221753682 11.4879761479 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.913719962785052 @@ 4 2 -112.901261091502107 @@ 4 3 -112.678006868678224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6718 % Double Excitation Contribution (+/-): 0.2738 % / 3.0544 % ||T1||/||T2|| : 5.3894 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 | | 0.674070 | | 3 2 | 1 1 | 49 | | 0.674070 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.073260 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.058213 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.058213 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.073260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6776 % Double Excitation Contribution (+/-): 0.2886 % / 4.0339 % ||T1||/||T2|| : 4.7048 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 | | -0.672133 | | 3 2 | 1 1 | 49 | | 0.672133 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.085784 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.063815 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.063815 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.085784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1497 % Double Excitation Contribution (+/-): 7.4350 % / 91.4153 % ||T1||/||T2|| : 0.1078 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 | | -0.073631 | | 3 2 | 1 1 | 49 | | 0.073631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.243831 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.865539 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.206665 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.206665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.021445 Printed all double excitations greater than 0.198847 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= 0.422175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186495 5.074800 2 0.199401 5.425988 3 0.427264 11.626450 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= 0.427264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186490 5.074661 2 0.199376 5.425304 3 0.427021 11.619837 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= 0.427021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186488 5.074606 2 0.199375 5.425257 3 0.427033 11.620154 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.673149414996175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8632 % Double Excitation Contribution (+/-): 0.2727 % / 2.8641 % ||T1||/||T2|| : 5.5570 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 | | 0.674801 | | 3 2 | 1 1 | 49 | | 0.674801 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070231 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.055316 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.055316 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8935 % Double Excitation Contribution (+/-): 0.2857 % / 3.8208 % ||T1||/||T2|| : 4.8324 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 | | -0.672962 | | 3 2 | 1 1 | 49 | | 0.672962 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082933 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.061038 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061038 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.082933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1138 % Double Excitation Contribution (+/-): 7.4689 % / 91.4172 % ||T1||/||T2|| : 0.1061 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 | | -0.072467 | | 3 2 | 1 1 | 49 | | 0.072467 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | -0.199943 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.244416 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.865326 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.206506 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.206506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.021108 Printed all double excitations greater than 0.198883 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= 0.199375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186729 5.081145 2 0.200370 5.452349 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= 0.200370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186734 5.081300 2 0.200375 5.452486 Converged root to diff. -0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.899807057159151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1741 % Double Excitation Contribution (+/-): 0.2693 % / 2.5566 % ||T1||/||T2|| : 5.8640 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 | | 0.675975 | | 3 2 | 1 1 | 49 | | 0.675975 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.065071 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.050461 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.050461 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.065071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2537 % Double Excitation Contribution (+/-): 0.2797 % / 3.4666 % ||T1||/||T2|| : 5.0688 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 | | -0.674335 | | 3 2 | 1 1 | 49 | | 0.674335 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.077965 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.056333 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056333 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.077965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038711 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186744 5.081576 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.913437742758319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1868 % Double Excitation Contribution (+/-): 0.2689 % / 2.5443 % ||T1||/||T2|| : 5.8776 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 | | 0.676021 | | 3 2 | 1 1 | 49 | | 0.676021 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.064866 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.050256 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.050256 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.064866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033545 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6408650119 Total MP2 energy: -113.0764560435 Total CC2 energy: -113.1108378186 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2362519 | 6.42874 | 51851.294 | 93.43 | | ^1A1 | 2 | 0.2967674 | 8.07545 | 65132.906 | 88.95 | | ^1A1 | 3 | 0.4727132 | 12.86318 | 103748.551 | 93.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1775114 | 4.83033 | 38959.240 | 98.27 | | ^3A1 | 2 | 0.2035909 | 5.53999 | 44683.030 | 97.96 | | ^3A1 | 3 | 0.4132606 | 11.24539 | 90700.206 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2317883 | 6.30728 | 50871.653 | 93.85 | | ^1B1 | 2 | 0.4398721 | 11.96953 | 96540.774 | 88.73 | | ^1B1 | 3 | 0.4634705 | 12.61167 | 101720.017 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1788107 | 4.86569 | 39244.416 | 98.69 | | ^3B1 | 2 | 0.3594940 | 9.78233 | 78899.802 | 97.10 | | ^3B1 | 3 | 0.4383760 | 11.92882 | 96212.401 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2317883 | 6.30728 | 50871.653 | 93.85 | | ^1B2 | 2 | 0.4398721 | 11.96953 | 96540.774 | 88.73 | | ^1B2 | 3 | 0.4634705 | 12.61167 | 101720.017 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1788107 | 4.86569 | 39244.416 | 98.69 | | ^3B2 | 2 | 0.3594940 | 9.78233 | 78899.802 | 97.10 | | ^3B2 | 3 | 0.4383760 | 11.92882 | 96212.401 | 98.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2255203 | 6.13672 | 49495.981 | 92.36 | | ^1A2 | 2 | 0.2362519 | 6.42874 | 51851.291 | 91.03 | | ^1A2 | 3 | 0.5416771 | 14.73978 | 118884.374 | 90.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2035881 | 5.53991 | 44682.428 | 97.96 | | ^3A2 | 2 | 0.2240728 | 6.09733 | 49178.299 | 97.51 | | ^3A2 | 3 | 0.5424081 | 14.75967 | 119044.812 | 96.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8745859378 2 ^1A1 -112.8140704610 3 ^1A1 -112.6381246334 1 ^3A1 -112.9333264588 2 ^3A1 -112.9072469520 3 ^3A1 -112.6975772670 1 ^1B1 -112.8790495117 2 ^1B1 -112.6709656826 3 ^1B1 -112.6473673164 1 ^3B1 -112.9320271022 2 ^3B1 -112.7513438650 3 ^3B1 -112.6724618605 1 ^1B2 -112.8790495117 2 ^1B2 -112.6709656826 3 ^1B2 -112.6473673164 1 ^3B2 -112.9320271022 2 ^3B2 -112.7513438650 3 ^3B2 -112.6724618605 1 ^1A2 -112.8853175336 2 ^1A2 -112.8745859533 3 ^1A2 -112.5691607489 1 ^3A2 -112.9072496948 2 ^3A2 -112.8867649977 3 ^3A2 -112.5684297422 Total SCF energy: -112.6408650119 Total RSTAR energy: -113.1108378186 Total CCSD energy: -113.0581263670 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1993425 | 5.42438 | 43750.613 | 92.25 | | ^1A1 | 2 | 0.3247131 | 8.83589 | 71266.283 | 91.70 | | ^1A1 | 3 | 0.4865922 | 13.24085 | 106794.632 | 91.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1457426 | 3.96586 | 31986.798 | 98.54 | | ^3A1 | 2 | 0.1733820 | 4.71796 | 38052.953 | 98.16 | | ^3A1 | 3 | 0.4093728 | 11.13960 | 89846.946 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2204424 | 5.99854 | 48381.507 | 94.30 | | ^1B1 | 2 | 0.4172585 | 11.35418 | 91577.655 | 73.67 | | ^1B1 | 3 | 0.4479888 | 12.19039 | 98322.173 | 88.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1631503 | 4.43954 | 35807.346 | 98.72 | | ^3B1 | 2 | 0.3499961 | 9.52388 | 76815.260 | 96.39 | | ^3B1 | 3 | 0.4115863 | 11.19983 | 90332.746 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2204424 | 5.99854 | 48381.507 | 94.30 | | ^1B2 | 2 | 0.4172585 | 11.35418 | 91577.655 | 73.67 | | ^1B2 | 3 | 0.4479888 | 12.19039 | 98322.173 | 88.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1631503 | 4.43954 | 35807.346 | 98.72 | | ^3B2 | 2 | 0.3499961 | 9.52388 | 76815.260 | 96.39 | | ^3B2 | 3 | 0.4115863 | 11.19983 | 90332.746 | 97.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1958710 | 5.32992 | 42988.704 | 92.07 | | ^1A2 | 2 | 0.1993425 | 5.42439 | 43750.622 | 89.31 | | ^1A2 | 3 | 0.5439333 | 14.80118 | 119379.559 | 91.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1733824 | 4.71798 | 38053.040 | 98.16 | | ^3A2 | 2 | 0.1897359 | 5.16298 | 41642.219 | 97.43 | | ^3A2 | 3 | 0.5234764 | 14.24452 | 114889.798 | 0.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8587839029 2 ^1A1 -112.7334132883 3 ^1A1 -112.5715342161 1 ^3A1 -112.9123837883 2 ^3A1 -112.8847443542 3 ^3A1 -112.6487535540 1 ^1B1 -112.8376840007 2 ^1B1 -112.6408678651 3 ^1B1 -112.6101375805 1 ^3B1 -112.8949760929 2 ^3B1 -112.7081302886 3 ^3B1 -112.6465400871 1 ^1B2 -112.8376840007 2 ^1B2 -112.6408678651 3 ^1B2 -112.6101375805 1 ^3B2 -112.8949760929 2 ^3B2 -112.7081302886 3 ^3B2 -112.6465400871 1 ^1A2 -112.8622554156 2 ^1A2 -112.8587838627 3 ^1A2 -112.5141930670 1 ^3A2 -112.8847439570 2 ^3A2 -112.8683904549 3 ^3A2 -112.5346499259 Total SCF energy: -112.6408650119 Total RSTAR energy: -113.0581263670 Total CC3 energy: -113.1001822369 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2091364 | 5.69089 | 45900.142 | 89.34 | | ^1A1 | 2 | 0.3218977 | 8.75928 | 70648.379 | 83.24 | | ^1A1 | 3 | 0.4685850 | 12.75085 | 102842.523 | 81.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1615917 | 4.39713 | 35465.286 | 97.85 | | ^3A1 | 2 | 0.1867474 | 5.08166 | 40986.319 | 97.19 | | ^3A1 | 3 | 0.3992460 | 10.86404 | 87624.374 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2223605 | 6.05074 | 48802.497 | 92.14 | | ^1B1 | 2 | 0.3785730 | 10.30150 | 83087.178 | 42.79 | | ^1B1 | 3 | 0.4483725 | 12.20084 | 98406.387 | 79.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1652950 | 4.49791 | 36278.060 | 98.11 | | ^3B1 | 2 | 0.3348550 | 9.11187 | 73492.167 | 86.49 | | ^3B1 | 3 | 0.3883016 | 10.56623 | 85222.360 | 39.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2223605 | 6.05074 | 48802.497 | 92.14 | | ^1B2 | 2 | 0.3785730 | 10.30150 | 83087.178 | 42.79 | | ^1B2 | 3 | 0.4483725 | 12.20084 | 98406.387 | 79.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1652950 | 4.49791 | 36278.060 | 98.11 | | ^3B2 | 2 | 0.3348550 | 9.11187 | 73492.167 | 86.49 | | ^3B2 | 3 | 0.3883016 | 10.56623 | 85222.360 | 39.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2055662 | 5.59374 | 45116.570 | 87.95 | | ^1A2 | 2 | 0.2091307 | 5.69074 | 45898.884 | 85.07 | | ^1A2 | 3 | 0.4714834 | 12.82972 | 103478.648 | 1.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1867445 | 5.08158 | 40985.679 | 97.19 | | ^3A2 | 2 | 0.2003752 | 5.45249 | 43977.268 | 96.25 | | ^3A2 | 3 | 0.4270328 | 11.62015 | 93722.870 | 1.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8910458007 2 ^1A1 -112.7782845357 3 ^1A1 -112.6315972192 1 ^3A1 -112.9385905042 2 ^3A1 -112.9134348237 3 ^3A1 -112.7009362073 1 ^1B1 -112.8778216980 2 ^1B1 -112.7216091959 3 ^1B1 -112.6518097432 1 ^3B1 -112.9348872310 2 ^3B1 -112.7653272842 3 ^3B1 -112.7118805897 1 ^1B2 -112.8778216980 2 ^1B2 -112.7216091959 3 ^1B2 -112.6518097432 1 ^3B2 -112.9348872310 2 ^3B2 -112.7653272842 3 ^3B2 -112.7118805897 1 ^1A2 -112.8946160174 2 ^1A2 -112.8910515338 3 ^1A2 -112.6286988198 1 ^3A2 -112.9134377428 2 ^3A2 -112.8998070572 3 ^3A2 -112.6731494150 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 55792.662 14033.815 Date and time (Linux) : Wed Jan 22 19:55:57 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 30 minutes 0 seconds Total wall time used in DALTON: 3 hours 53 minutes 56 seconds Date and time (Linux) : Wed Jan 22 19:55:57 2020 Host name : nazare013.cluster