************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 15:25:22 2020 Host name : nazare034.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 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.94302840 Isotope 1 6 : 0.00000000 0.00000000 -1.25697160 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 -1.2569715964 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.292480 0.000000 1.000000 0.000000 IC 9.292480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 54385.80 MHz ( 1.814115 cm-1) @ Nuclear repulsion energy : 21.818181818182 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 0.00239765 0.00609422 0.02032812 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 4.30 seconds Total CPU time used in HERMIT: 4.61 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.685368 -11.347762 -1.563026 -0.798391 -0.462576 -0.147776 Huckel EWMO eigenvalues for symmetry : 2 -0.710251 -0.312849 Huckel EWMO eigenvalues for symmetry : 3 -0.710251 -0.312849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:25:24 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -112.513686913 2.49D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.006137 @ MULPOP C 0.35; O -0.35; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.767695544 5.15D-01 -2.54D-01 5 1 1 0 Virial theorem: -V/T = 2.001142 @ MULPOP C 0.22; O -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.779789436 1.65D-01 -1.21D-02 5 1 1 0 Virial theorem: -V/T = 2.001828 @ MULPOP C 0.27; O -0.27; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.781005127 1.06D-01 -1.22D-03 5 1 1 0 Virial theorem: -V/T = 2.003809 @ MULPOP C 0.19; O -0.19; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.781542697 1.43D-02 -5.38D-04 5 1 1 0 Virial theorem: -V/T = 2.002794 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 6 -112.781564571 4.21D-03 -2.19D-05 5 1 1 0 Virial theorem: -V/T = 2.002863 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 7 -112.781566028 6.54D-04 -1.46D-06 5 1 1 0 Virial theorem: -V/T = 2.002877 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 8 -112.781566082 1.46D-04 -5.41D-08 5 1 1 0 Virial theorem: -V/T = 2.002878 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 9 -112.781566084 1.27D-05 -2.20D-09 5 1 1 0 Virial theorem: -V/T = 2.002878 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 10 -112.781566084 1.70D-06 -2.32D-11 5 1 1 0 Virial theorem: -V/T = 2.002878 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 11 -112.781566084 3.61D-07 -3.98D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.781566084143 3.61D-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 -20.66585929 -11.37607215 -1.49682407 -0.80125474 -0.55847607 0.19596641 0.22138566 0.41805596 0.56135449 0.64139675 0.72545159 0.83098095 1.07437965 1.20241643 1.29721792 1.63674812 1.72379416 1.88587716 2.05472518 2.13153935 2.13224133 2.53640476 3.13926933 3.53987975 3.76899691 2 B1 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362 0.98267206 1.59262337 1.86530070 1.87221150 2.08116834 2.29419890 2.82331586 3.42579849 3.94117269 4.04761497 4.45674544 5.03513396 5.21887033 6.18859837 6.22087575 6.41661243 3 B2 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362 0.98267206 1.59262337 1.86530070 1.87221150 2.08116834 2.29419890 2.82331586 3.42579849 3.94117269 4.04761497 4.45674544 5.03513396 5.21887033 6.18859837 6.22087575 6.41661243 4 A2 0.56135449 1.29721792 1.72379416 2.13224133 3.76899691 3.86307524 4.20276436 5.04918243 6.04462064 6.24095008 7.41414936 9.27516384 10.35617311 11.82863291 12.13529480 21.67151539 E(LUMO) : 0.11439522 au (symmetry 3) - E(HOMO) : -0.55847607 au (symmetry 1) ------------------------------------------ gap : 0.67287130 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.537 0.921 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.781566084143 @ Nuclear repulsion: 21.818181818182 @ Electronic energy: -134.599747902325 @ Final gradient norm: 0.000000360789 Date and time (Linux) : Wed Jan 22 15:25:25 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 1.0025 -0.0123 -0.0053 0.0002 0.0110 -0.0034 2 C :s 0.0004 0.0111 0.4215 0.5848 0.5916 -0.1585 0.2844 3 C :s 0.0002 0.0031 0.0102 0.0177 -0.0329 -1.1151 0.9774 4 C :s -0.0033 -0.0122 -0.1264 -0.0543 0.1318 1.0967 1.5034 5 C :s -0.0002 -0.0058 -0.0984 -0.1402 0.2174 6.1754 -2.2179 6 C :pz 0.0003 0.0159 0.3294 0.1806 -0.7145 0.1523 -0.1240 7 C :pz -0.0008 -0.0081 -0.0109 -0.0044 0.0019 -0.1221 0.1039 8 C :pz -0.0001 -0.0103 -0.1241 -0.0589 0.1553 1.5309 0.5892 9 C :pz -0.0001 -0.0040 -0.0762 -0.0668 0.1144 1.5109 2.2117 10 C :dxx -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282 11 C :dyy -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282 12 C :dzz 0.0002 -0.0013 0.0102 0.0076 -0.0041 0.0189 -0.0096 13 C :dxx 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649 14 C :dyy 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649 15 C :dzz -0.0013 0.0046 0.0007 -0.0015 -0.0158 -0.1973 0.2397 16 C :dxx 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606 17 C :dyy 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606 18 C :dzz -0.0000 0.0005 0.0041 0.0079 -0.0033 -0.3472 1.2095 21 C :fzzz 0.0000 0.0003 0.0026 0.0016 -0.0013 -0.0008 0.0155 22 C :fxxz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247 23 C :fyyz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247 24 C :fzzz -0.0002 0.0005 0.0040 0.0010 -0.0049 -0.0339 0.0950 25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101 26 C :g500 -0.0001 -0.0004 -0.0008 -0.0002 0.0016 0.0054 -0.0202 27 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132 28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101 29 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132 30 C :g500 0.0001 -0.0004 0.0017 0.0014 -0.0000 0.0103 0.0047 31 O :s 1.0019 -0.0003 -0.0095 0.0008 -0.0004 -0.0311 -0.0205 32 O :s 0.0079 0.0011 0.8176 -0.4529 -0.0477 -0.3193 -0.2090 33 O :s 0.0003 -0.0005 0.0096 -0.0013 -0.0004 0.3947 0.3362 34 O :s -0.0020 -0.0002 -0.0359 -0.0379 0.0114 0.1179 -0.0515 35 O :s -0.0034 0.0014 -0.0855 -0.0965 -0.0525 -5.3594 -5.3253 36 O :pz -0.0093 -0.0008 -0.2246 -0.7176 0.4081 -0.0459 0.0556 37 O :pz 0.0066 0.0003 0.0092 0.0046 -0.0030 -0.0581 -0.1419 38 O :pz -0.0013 -0.0032 -0.0041 0.0502 -0.0095 0.4918 0.9537 39 O :pz 0.0021 -0.0003 0.0408 0.0528 0.0141 0.9869 1.2851 40 O :dxx -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095 41 O :dyy -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095 43 O :dxx 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182 44 O :dyy 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182 45 O :dzz 0.0017 -0.0001 0.0063 0.0112 -0.0057 0.0393 0.0519 46 O :dxx 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027 47 O :dyy 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027 48 O :dzz 0.0010 0.0006 0.0171 0.0072 -0.0067 0.2246 0.1306 52 O :fxxz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685 53 O :fyyz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685 54 O :fzzz 0.0003 0.0001 0.0005 -0.0033 0.0019 -0.0095 -0.0459 Orbital 8 9 10 11 12 13 14 1 C :s 0.0062 -0.0000 -0.0085 0.0058 0.0544 -0.0096 -0.0046 2 C :s 0.1069 -0.0000 0.1390 0.1004 0.8845 -0.3851 -0.1155 3 C :s 0.1328 -0.0000 1.0314 -0.1314 -3.7216 0.8805 0.0461 4 C :s 5.3479 0.0000 -1.1082 2.9101 1.1973 -3.7134 10.1431 5 C :s -0.5109 -0.0000 -3.6728 4.2513 6.0297 -1.7828 1.0084 6 C :pz 0.0831 -0.0000 0.4037 0.0873 -0.3057 -1.0709 -0.7954 7 C :pz -1.1189 -0.0000 -0.7681 -0.7518 0.2817 0.3948 -5.2602 8 C :pz 8.6155 0.0000 2.5352 4.6357 -2.6767 -3.4412 28.7844 9 C :pz -0.1268 0.0000 -1.9893 2.0512 -0.8378 -1.3193 0.9415 10 C :dxx 0.0060 -0.2033 0.0315 0.0011 0.0658 0.0476 0.0031 11 C :dyy 0.0060 0.2033 0.0315 0.0011 0.0658 0.0476 0.0031 12 C :dzz -0.0232 0.0000 -0.0736 0.0158 0.0422 -0.1111 0.0275 13 C :dxx -0.0764 1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281 14 C :dyy -0.0764 -1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281 15 C :dzz 0.4622 -0.0000 0.4179 0.0841 -0.8587 0.8252 0.2647 16 C :dxx 0.3662 -0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374 17 C :dyy 0.3662 0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374 18 C :dzz 1.5677 0.0000 -0.4681 0.4050 -2.8386 -1.8776 3.9263 19 C :fxxz -0.0236 0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978 20 C :fyyz -0.0236 -0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978 21 C :fzzz -0.0005 -0.0000 -0.0210 -0.0011 -0.0224 -0.0063 -0.0419 22 C :fxxz -0.6363 -0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548 23 C :fyyz -0.6363 0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548 24 C :fzzz -0.4624 -0.0000 -0.4573 -0.3188 0.0501 -0.0958 -2.0704 25 C :g500 0.0037 -0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018 26 C :g500 0.0074 -0.0000 0.0311 0.0020 0.0341 0.0571 -0.0036 27 C :g500 -0.0146 -0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017 28 C :g500 0.0037 0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018 29 C :g500 -0.0146 0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017 30 C :g500 -0.0037 0.0000 -0.0408 0.0040 0.0036 -0.0891 0.0531 31 O :s 0.0281 -0.0000 0.0095 -0.1325 0.0050 -0.0060 0.0187 32 O :s 0.0010 -0.0000 -0.2434 -0.1722 -0.0377 0.1930 0.2312 33 O :s 0.0567 -0.0000 -0.2249 1.7509 -0.2924 -0.0154 0.5371 34 O :s -1.2784 0.0000 0.5231 2.3150 0.1330 1.5006 -1.7395 35 O :s -6.0717 -0.0000 3.3978 -17.6916 6.1751 5.8405 -18.9696 36 O :pz -0.2170 0.0000 0.3144 0.0713 0.1182 -0.7283 0.2928 37 O :pz -0.0594 0.0000 0.3383 -0.0310 0.2209 0.8938 -0.8035 38 O :pz 1.1156 -0.0000 -1.8484 0.4727 -1.4359 -4.8452 5.4420 39 O :pz 4.0856 0.0000 0.5070 3.3963 -1.9488 -0.0208 5.5267 40 O :dxx -0.0047 -0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099 41 O :dyy -0.0047 0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099 42 O :dzz -0.0233 0.0000 -0.0001 0.0489 0.0103 0.0037 -0.0378 43 O :dxx -0.0138 0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382 44 O :dyy -0.0138 -0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382 45 O :dzz 0.0766 -0.0000 -0.0125 0.1661 -0.0611 0.0216 0.0712 46 O :dxx -0.0149 -0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932 47 O :dyy -0.0149 0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932 48 O :dzz -0.5882 0.0000 -0.0765 1.5051 0.0018 -0.0834 -0.4565 49 O :fxxz 0.0033 0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157 50 O :fyyz 0.0033 -0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157 51 O :fzzz 0.0023 0.0000 0.0027 -0.0033 0.0052 0.0106 -0.0060 52 O :fxxz -0.0186 0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848 53 O :fyyz -0.0186 -0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848 54 O :fzzz 0.0546 0.0000 0.1493 0.0003 0.0754 0.4327 -0.2630 55 O :g500 0.0015 -0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088 56 O :g500 0.0030 -0.0000 -0.0057 0.0397 -0.0088 -0.0012 0.0177 57 O :g500 -0.0090 -0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158 58 O :g500 0.0015 0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088 59 O :g500 -0.0090 0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158 60 O :g500 -0.0151 0.0000 0.0010 0.0134 0.0097 0.0061 -0.0252 Orbital 15 10 C :dxx 0.0747 11 C :dyy -0.0747 13 C :dxx -0.4349 14 C :dyy 0.4349 16 C :dxx 0.3072 17 C :dyy -0.3072 22 C :fxxz -0.0640 23 C :fyyz 0.0640 25 C :g500 0.0369 27 C :g500 0.0436 28 C :g500 -0.0369 29 C :g500 -0.0436 40 O :dxx -0.0381 41 O :dyy 0.0381 43 O :dxx 0.1136 44 O :dyy -0.1136 46 O :dxx -0.5355 47 O :dyy 0.5355 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4385 -0.6086 -0.5938 -0.2588 0.1654 -1.1791 -0.2010 2 C :px 0.0040 -0.1910 1.0344 -0.0116 0.0921 -2.9422 -0.2811 3 C :px 0.0625 0.8746 -4.7601 0.3831 0.0184 12.6412 -0.6375 4 C :px 0.0526 -0.8518 1.8047 1.2125 0.7473 -1.1490 -0.6745 5 C :dxz -0.0105 0.0029 0.0181 0.0056 0.3860 0.0470 -0.2007 6 C :dxz -0.0288 0.0223 -0.1154 0.0738 -1.9475 -0.2833 1.2091 7 C :dxz -0.0272 -0.0207 0.0306 0.5350 2.1520 0.4065 -1.8903 8 C :fxxx -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058 9 C :fxyy -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058 10 C :fxzz -0.0044 -0.0050 0.0246 0.0073 0.0029 -0.0647 -0.0228 11 C :fxxx -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503 12 C :fxyy -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503 13 C :fxzz -0.0083 -0.1013 0.4822 0.0957 0.1970 -1.3192 -0.5138 14 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088 15 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088 16 C :g500 -0.0012 -0.0018 0.0083 0.0123 0.2040 0.0319 -0.1748 17 O :px -0.8028 0.4599 0.0972 0.6304 -0.2710 -0.0981 0.1392 18 O :px 0.0108 0.1195 0.0262 -1.1332 0.4565 0.2137 0.3101 19 O :px -0.0161 -0.4435 -0.1191 4.2804 -1.8386 -0.8012 -0.8810 20 O :px 0.0107 0.4546 0.1402 -2.7917 -1.2391 -0.2097 2.0890 21 O :dxz 0.0044 0.0015 0.0026 0.0056 0.0005 0.0080 -0.0641 22 O :dxz 0.0107 0.0087 0.0162 -0.0453 -0.0392 -0.0157 0.1463 23 O :dxz 0.0258 -0.0164 0.0092 0.3025 0.3270 0.1360 -2.0933 24 O :fxxx -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118 25 O :fxyy -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118 26 O :fxzz -0.0013 0.0013 0.0008 -0.0147 0.0066 -0.0009 0.0012 27 O :fxxx 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543 28 O :fxyy 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543 29 O :fxzz -0.0024 0.0560 0.0167 -0.5347 0.1237 0.0535 0.3594 32 O :g500 0.0011 -0.0002 -0.0006 0.0056 0.0054 0.0055 -0.0257 Orbital 8 9 10 11 1 C :px 0.0000 -0.1098 -0.0577 -1.0096 2 C :px -0.0000 -0.0222 0.1473 2.5704 3 C :px -0.0000 -0.2601 -0.3465 -11.7361 4 C :px -0.0000 -0.1432 0.5414 1.2817 5 C :dxz -0.0000 0.7414 0.5317 -0.1147 6 C :dxz 0.0000 -4.5786 -3.1573 0.6696 7 C :dxz 0.0000 0.8786 0.9697 -0.0966 8 C :fxxx -0.0233 0.0086 0.0099 0.0941 9 C :fxyy 0.0698 0.0086 0.0099 0.0941 10 C :fxzz 0.0000 -0.0081 -0.0285 0.1087 11 C :fxxx 0.2137 0.0566 -0.1103 1.7107 12 C :fxyy -0.6410 0.0566 -0.1103 1.7107 13 C :fxzz 0.0000 0.0810 0.7151 1.7053 14 C :g500 0.0013 0.3809 0.2632 -0.0533 15 C :g500 -0.0039 0.3809 0.2632 -0.0533 16 C :g500 -0.0000 0.3897 0.3085 -0.0421 17 O :px -0.0000 0.6128 -0.2847 -0.1065 18 O :px 0.0000 3.0435 -2.0527 -0.5581 19 O :px -0.0000 -11.0818 7.0453 1.8356 20 O :px 0.0000 0.9824 -1.2258 -0.1579 21 O :dxz 0.0000 -0.0137 -0.0240 -0.0001 22 O :dxz -0.0000 0.0909 0.0986 -0.0340 23 O :dxz 0.0000 -0.4261 -0.1192 0.2121 24 O :fxxx -0.0009 0.0488 -0.0335 -0.0085 25 O :fxyy 0.0028 0.0488 -0.0335 -0.0085 26 O :fxzz -0.0000 0.0369 -0.0274 -0.0007 27 O :fxxx 0.0100 1.2778 -0.8455 -0.2157 28 O :fxyy -0.0299 1.2778 -0.8455 -0.2157 29 O :fxzz 0.0000 1.3042 -1.0307 -0.2822 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4385 -0.6086 -0.5938 -0.2588 -0.1654 -1.1791 -0.2010 2 C :py 0.0040 -0.1910 1.0344 -0.0116 -0.0921 -2.9422 -0.2811 3 C :py 0.0625 0.8746 -4.7601 0.3831 -0.0184 12.6412 -0.6375 4 C :py 0.0526 -0.8518 1.8047 1.2125 -0.7473 -1.1490 -0.6745 5 C :dyz -0.0105 0.0029 0.0181 0.0056 -0.3860 0.0470 -0.2007 6 C :dyz -0.0288 0.0223 -0.1154 0.0738 1.9475 -0.2833 1.2091 7 C :dyz -0.0272 -0.0207 0.0306 0.5350 -2.1520 0.4065 -1.8903 8 C :fxxy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058 9 C :fyyy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058 10 C :fyzz -0.0044 -0.0050 0.0246 0.0073 -0.0029 -0.0647 -0.0228 11 C :fxxy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503 12 C :fyyy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503 13 C :fyzz -0.0083 -0.1013 0.4822 0.0957 -0.1970 -1.3192 -0.5138 14 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088 15 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088 16 C :g500 -0.0012 -0.0018 0.0083 0.0123 -0.2040 0.0319 -0.1748 17 O :py -0.8028 0.4599 0.0972 0.6304 0.2710 -0.0981 0.1392 18 O :py 0.0108 0.1195 0.0262 -1.1332 -0.4565 0.2137 0.3101 19 O :py -0.0161 -0.4435 -0.1191 4.2804 1.8386 -0.8012 -0.8810 20 O :py 0.0107 0.4546 0.1402 -2.7917 1.2391 -0.2097 2.0890 21 O :dyz 0.0044 0.0015 0.0026 0.0056 -0.0005 0.0080 -0.0641 22 O :dyz 0.0107 0.0087 0.0162 -0.0453 0.0392 -0.0157 0.1463 23 O :dyz 0.0258 -0.0164 0.0092 0.3025 -0.3270 0.1360 -2.0933 24 O :fxxy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118 25 O :fyyy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118 26 O :fyzz -0.0013 0.0013 0.0008 -0.0147 -0.0066 -0.0009 0.0012 27 O :fxxy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543 28 O :fyyy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543 29 O :fyzz -0.0024 0.0560 0.0167 -0.5347 -0.1237 0.0535 0.3594 32 O :g500 0.0011 -0.0002 -0.0006 0.0056 -0.0054 0.0055 -0.0257 Orbital 8 9 10 11 1 C :py 0.0000 -0.1098 -0.0577 -1.0096 2 C :py 0.0000 -0.0222 0.1473 2.5704 3 C :py -0.0000 -0.2601 -0.3465 -11.7361 4 C :py -0.0000 -0.1432 0.5414 1.2817 5 C :dyz -0.0000 0.7414 0.5317 -0.1147 6 C :dyz 0.0000 -4.5786 -3.1573 0.6696 7 C :dyz 0.0000 0.8786 0.9697 -0.0966 8 C :fxxy 0.0698 0.0086 0.0099 0.0941 9 C :fyyy -0.0233 0.0086 0.0099 0.0941 10 C :fyzz 0.0000 -0.0081 -0.0285 0.1087 11 C :fxxy -0.6410 0.0566 -0.1103 1.7107 12 C :fyyy 0.2137 0.0566 -0.1103 1.7107 13 C :fyzz 0.0000 0.0810 0.7151 1.7053 14 C :g500 -0.0039 0.3809 0.2632 -0.0533 15 C :g500 0.0013 0.3809 0.2632 -0.0533 16 C :g500 -0.0000 0.3897 0.3085 -0.0421 17 O :py -0.0000 0.6128 -0.2847 -0.1065 18 O :py 0.0000 3.0435 -2.0527 -0.5581 19 O :py -0.0000 -11.0818 7.0453 1.8356 20 O :py 0.0000 0.9824 -1.2258 -0.1579 21 O :dyz 0.0000 -0.0137 -0.0240 -0.0001 22 O :dyz -0.0000 0.0909 0.0986 -0.0340 23 O :dyz 0.0000 -0.4261 -0.1192 0.2121 24 O :fxxy 0.0028 0.0488 -0.0335 -0.0085 25 O :fyyy -0.0009 0.0488 -0.0335 -0.0085 26 O :fyzz 0.0000 0.0369 -0.0274 -0.0007 27 O :fxxy -0.0299 1.2778 -0.8455 -0.2157 28 O :fyyy 0.0100 1.2778 -0.8455 -0.2157 29 O :fyzz 0.0000 1.3042 -1.0307 -0.2822 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4065 -0.1493 -1.1588 0.0023 -2.2751 -1.4404 0.0971 2 C :dxy -2.1051 0.8698 6.9697 -0.0124 10.1971 6.8860 -0.6051 3 C :dxy 1.2979 -0.6144 -1.1607 0.3209 -0.8954 -0.6120 -0.2371 4 C :fxyz -0.0012 -0.0157 0.0080 -0.1146 0.0277 -0.0982 -0.0185 5 C :fxyz 0.0212 0.1280 -0.0222 1.2663 -0.1868 0.4636 -0.4866 6 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478 7 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478 8 C :g500 0.1973 -0.0872 -0.6004 0.0264 -1.0662 -0.7927 -0.0164 9 O :dxy 0.0080 0.0763 -0.0139 -0.0128 -0.0110 0.0004 -0.0261 10 O :dxy -0.0049 -0.2272 0.0758 0.0433 0.2874 -0.4684 -0.7805 11 O :dxy 0.0400 1.0710 -0.1486 -0.8697 -0.0741 0.0487 1.0634 12 O :fxyz -0.0013 -0.0009 0.0001 -0.0095 0.0314 -0.0582 0.0620 13 O :fxyz -0.0002 -0.0055 -0.0386 0.0506 -0.3946 0.8328 -0.8060 14 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386 15 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386 16 O :g500 0.0014 0.0160 -0.0000 -0.0111 -0.0015 -0.0049 -0.0371 Orbital 8 9 10 1 C :dxy -0.0000 0.3908 0.0610 2 C :dxy 0.0000 -2.1454 -0.3903 3 C :dxy -0.0000 -0.0117 0.1100 4 C :fxyz 0.0000 0.0328 -1.1609 5 C :fxyz -0.0000 -0.6604 0.6236 6 C :g500 -0.2884 0.3235 0.0344 7 C :g500 0.2884 0.3235 0.0344 8 C :g500 0.0000 -0.6055 0.1013 9 O :dxy -0.0000 0.0735 0.0484 10 O :dxy -0.0000 -0.0315 -0.0497 11 O :dxy -0.0000 0.5286 -0.2479 12 O :fxyz -0.0000 0.0589 0.0294 13 O :fxyz 0.0000 -0.8833 -0.0563 14 O :g500 -0.0059 0.0408 0.0322 15 O :g500 0.0059 0.0408 0.0322 16 O :g500 0.0000 0.0194 -0.0727 Total CPU time used in SIRIUS : 2.63 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 15:25:25 2020 Host name : nazare034.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 -20.6659 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3761 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 : -113.1704889753013390 Iter. 1: Coupled cluster CC2 energy : -113.1698184419551723 Iter. 2: Coupled cluster CC2 energy : -113.1774937309306921 Iter. 3: Coupled cluster CC2 energy : -113.1802958596796600 Iter. 4: Coupled cluster CC2 energy : -113.1801024882711602 Iter. 5: Coupled cluster CC2 energy : -113.1800602866753138 Iter. 6: Coupled cluster CC2 energy : -113.1800703947046287 Iter. 7: Coupled cluster CC2 energy : -113.1800708144871521 Iter. 8: Coupled cluster CC2 energy : -113.1800703228333589 Iter. 9: Coupled cluster CC2 energy : -113.1800702939837038 Iter. 10: Coupled cluster CC2 energy : -113.1800702859718513 CC2 energy converged to within 0.10D-07 is -113.180070285972 Final 2-norm of the CC vector function: 7.91189884D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7815660841 Total MP2 energy: -113.1704889753 Total CC2 energy: -113.1800702860 +--------------------------------------------+ ! 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.197 Start vector guessed from diagonal ... selected element no.166 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 0.3697323883 10.0609300722 2 0.4595873898 12.5060090416 3 0.4985830170 13.5671340359 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.810337897696201 @@ 1 2 -112.720482896183384 @@ 1 3 -112.681487268979893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0677 % Double Excitation Contribution : 3.9323 % ||T1||/||T2|| : 4.9427 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 | | 0.649770 | | 2 2 | 2 1 | 167 | | 0.223791 | | 3 3 | 1 1 | 197 | | -0.649770 | | 3 3 | 2 1 | 198 | | -0.223791 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.065738 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.045261 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.065738 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.045261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5809 % Double Excitation Contribution : 5.4191 % ||T1||/||T2|| : 4.1777 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 | | 0.729825 | | 2 2 | 1 1 | 166 | | 0.415011 | | 3 3 | 1 1 | 197 | | 0.415011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.047257 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.047627 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.047627 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.049808 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.082220 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.049808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.194505 Printed all double excitations greater than 0.046558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2829 % Double Excitation Contribution : 4.7171 % ||T1||/||T2|| : 4.4944 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 | | 0.381612 | | 1 1 | 2 3 | 112 | | 0.738490 | | 2 2 | 1 1 | 166 | | -0.316808 | | 3 3 | 1 1 | 197 | | -0.316808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.045484 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.065269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043438 -------------------------- 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.197 Start vector guessed from diagonal ... selected element no.166 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 0.3018677349 8.2142389149 2 0.3319502738 9.0328264400 3 0.4460721181 12.1382397922 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.878202551073002 @@ 1 2 -112.848120012135880 @@ 1 3 -112.733998167825163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0058 % Double Excitation Contribution (+/-): 0.4943 % / 0.4999 % ||T1||/||T2|| : 9.9793 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 | | 0.646983 | | 2 2 | 2 1 | 167 | | 0.234891 | | 3 3 | 1 1 | 197 | | 0.646983 | | 3 3 | 2 1 | 198 | | 0.234891 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.043511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution (+/-): 0.2436 % / 0.8927 % ||T1||/||T2|| : 9.3276 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 | | -0.652385 | | 2 2 | 2 1 | 167 | | -0.230806 | | 3 3 | 1 1 | 197 | | 0.652385 | | 3 3 | 2 1 | 198 | | 0.230806 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7372 % Double Excitation Contribution (+/-): 0.3977 % / 0.8651 % ||T1||/||T2|| : 8.8425 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 | | 0.949186 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.027313 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024255 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.027313 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022475 ******************************************************************************* -------------------------- 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 0.3079669580 8.3802072174 2 0.5016940400 13.6517892773 3 0.5369311981 14.6106411254 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.872103327996271 @@ 2 2 -112.678376246006380 @@ 2 3 -112.643139087888798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8531 % Double Excitation Contribution : 4.1469 % ||T1||/||T2|| : 4.8077 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 | | 0.912027 | | 2 1 | 2 3 | 64 | | 0.266277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060782 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041775 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.040861 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.074039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195809 Printed all double excitations greater than 0.040728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3143 % Double Excitation Contribution : 7.6857 % ||T1||/||T2|| : 3.4657 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 | | 0.868888 | | 2 1 | 2 2 | 33 | | 0.252055 | | 2 1 | 1 3 | 63 | | 0.235276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.071694 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.082963 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.106192 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.081463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.192161 Printed all double excitations greater than 0.055446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8801 % Double Excitation Contribution : 4.1199 % ||T1||/||T2|| : 4.8242 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 | | 0.352007 | | 2 1 | 1 3 | 63 | | 0.215375 | | 2 1 | 2 3 | 64 | | -0.856992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 46 2 1 | 50 46 | 7430 | -0.044130 | | 2 1 1 1 | 19 46 3 1 | 81 46 | 7461 | -0.045706 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047753 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.049090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040595 ******************************************************************************* -------------------------- 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 0.2290815960 6.2336273231 2 0.4412576869 12.0072324534 3 0.5220709652 14.2062736181 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.950988690012977 @@ 2 2 -112.738812599089243 @@ 2 3 -112.657999320802872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2285 % Double Excitation Contribution (+/-): 0.2115 % / 0.5600 % ||T1||/||T2|| : 11.3410 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 | | 0.920280 | | 2 1 | 2 3 | 64 | | 0.348460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021417 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.018742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9572 % Double Excitation Contribution (+/-): 0.5904 % / 1.4524 % ||T1||/||T2|| : 6.9247 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 | | 0.914872 | | 2 1 | 2 2 | 33 | | 0.332624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.037108 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.043078 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.031928 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.039588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6307 % Double Excitation Contribution (+/-): 0.4129 % / 0.9564 % ||T1||/||T2|| : 8.4871 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 | | 0.478681 | | 2 1 | 1 3 | 63 | | 0.299369 | | 2 1 | 2 3 | 64 | | -0.800238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.024363 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.023490 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.023546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023403 ******************************************************************************* -------------------------- 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 0.3079669580 8.3802072174 2 0.5016940400 13.6517892773 3 0.5369311981 14.6106411254 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.872103327996257 @@ 3 2 -112.678376246006351 @@ 3 3 -112.643139087888528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8531 % Double Excitation Contribution : 4.1469 % ||T1||/||T2|| : 4.8077 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 | | 0.912027 | | 3 1 | 2 3 | 64 | | 0.266277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074039 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041775 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.040861 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.060782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195809 Printed all double excitations greater than 0.040728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3143 % Double Excitation Contribution : 7.6857 % ||T1||/||T2|| : 3.4657 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 | | 0.868888 | | 3 1 | 2 2 | 33 | | 0.252055 | | 3 1 | 1 3 | 63 | | 0.235276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.081463 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.106192 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.071694 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.082963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.192161 Printed all double excitations greater than 0.055446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8801 % Double Excitation Contribution : 4.1199 % ||T1||/||T2|| : 4.8242 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 | | 0.352007 | | 3 1 | 1 3 | 63 | | 0.215375 | | 3 1 | 2 3 | 64 | | -0.856992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 46 2 1 | 50 46 | 7430 | -0.045706 | | 3 1 1 1 | 19 46 3 1 | 81 46 | 7461 | -0.044130 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047753 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.049090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040595 ******************************************************************************* -------------------------- 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 0.2290815960 6.2336273231 2 0.4412576869 12.0072324534 3 0.5220709652 14.2062736181 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.950988690012963 @@ 3 2 -112.738812599089243 @@ 3 3 -112.657999320802659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2285 % Double Excitation Contribution (+/-): 0.2115 % / 0.5600 % ||T1||/||T2|| : 11.3410 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 | | 0.920280 | | 3 1 | 2 3 | 64 | | 0.348460 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021417 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.018742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9572 % Double Excitation Contribution (+/-): 0.5904 % / 1.4524 % ||T1||/||T2|| : 6.9247 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 | | 0.914872 | | 3 1 | 2 2 | 33 | | 0.332624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039588 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.043078 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.031928 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.037108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6307 % Double Excitation Contribution (+/-): 0.4129 % / 0.9564 % ||T1||/||T2|| : 8.4871 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 | | 0.478681 | | 3 1 | 1 3 | 63 | | 0.299369 | | 3 1 | 2 3 | 64 | | -0.800238 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.023490 | | 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.024363 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.023546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023403 ******************************************************************************* -------------------------- 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. 80 Start vector guessed from diagonal ... selected element no. 49 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 0.3582997353 9.7498317595 2 0.3697331373 10.0609504540 3 0.6238063383 16.9746339433 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.821770550674273 @@ 4 2 -112.810337148681185 @@ 4 3 -112.556263947700344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7965 % Double Excitation Contribution : 4.2035 % ||T1||/||T2|| : 4.7738 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 | | 0.646641 | | 2 3 | 2 1 | 81 | | 0.224959 | | 3 2 | 1 1 | 49 | | -0.646611 | | 3 2 | 2 1 | 50 | | -0.224951 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.058463 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.058464 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.058463 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.058464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0916 % Double Excitation Contribution : 4.9084 % ||T1||/||T2|| : 4.4015 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 | | 0.646466 | | 2 3 | 2 1 | 81 | | 0.222653 | | 3 2 | 1 1 | 49 | | 0.646454 | | 3 2 | 2 1 | 50 | | 0.222652 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.068482 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.062336 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.062334 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.068484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195030 Printed all double excitations greater than 0.044310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0846 % Double Excitation Contribution : 5.9154 % ||T1||/||T2|| : 3.9881 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 | | -0.222556 | | 2 3 | 2 1 | 81 | | 0.642035 | | 3 2 | 1 1 | 49 | | -0.222556 | | 3 2 | 2 1 | 50 | | 0.642035 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.078491 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.072912 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.072913 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.078493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193994 Printed all double excitations greater than 0.048643 ******************************************************************************* -------------------------- 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. 80 Start vector guessed from diagonal ... selected element no. 49 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 0.3319497805 9.0328130167 2 0.3573558702 9.7241478843 3 0.6221940826 16.9307622342 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.848120505430160 @@ 4 2 -112.822714415748337 @@ 4 3 -112.557876203391885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8636 % Double Excitation Contribution (+/-): 0.2436 % / 0.8928 % ||T1||/||T2|| : 9.3272 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 | | 0.652380 | | 2 3 | 2 1 | 81 | | 0.230801 | | 3 2 | 1 1 | 49 | | 0.652391 | | 3 2 | 2 1 | 50 | | 0.230806 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.027192 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024122 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024122 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.027192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5924 % Double Excitation Contribution (+/-): 0.2775 % / 1.1300 % ||T1||/||T2|| : 8.3693 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 | | 0.656322 | | 2 3 | 2 1 | 81 | | 0.226943 | | 3 2 | 1 1 | 49 | | -0.656310 | | 3 2 | 2 1 | 50 | | -0.226942 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.032740 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.026521 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.026521 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0951 % Double Excitation Contribution (+/-): 0.5086 % / 1.3962 % ||T1||/||T2|| : 7.1761 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 | | -0.227367 | | 2 3 | 2 1 | 81 | | 0.654796 | | 3 2 | 1 1 | 49 | | -0.227318 | | 3 2 | 2 1 | 50 | | 0.654656 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.038602 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.035737 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.035747 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.038612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027603 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 : -113.1800702859718513 Iter. 1: Coupled cluster CCSD energy : -113.1553939041638159 Iter. 2: Coupled cluster CCSD energy : -113.1650362764678448 Iter. 3: Coupled cluster CCSD energy : -113.1677543179729355 Iter. 4: Coupled cluster CCSD energy : -113.1678556395806936 Iter. 5: Coupled cluster CCSD energy : -113.1678871083176290 Iter. 6: Coupled cluster CCSD energy : -113.1678557596161312 Iter. 7: Coupled cluster CCSD energy : -113.1678463789056082 Iter. 8: Coupled cluster CCSD energy : -113.1678449056212230 Iter. 9: Coupled cluster CCSD energy : -113.1678440417078235 Iter. 10: Coupled cluster CCSD energy : -113.1678440593441479 Iter. 11: Coupled cluster CCSD energy : -113.1678439231965854 Iter. 12: Coupled cluster CCSD energy : -113.1678439181882396 CCSD energy converged to within 0.10D-07 is -113.167843918188 Final 2-norm of the CC vector function: 2.33342912D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7815660841 Total RSTAR energy: -113.1800702860 Total CCSD energy: -113.1678439182 +--------------------------------------------+ ! 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 0.3506927890 9.5428362213 2 0.4652675866 12.6605750603 3 0.5025846952 13.6760252387 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.817151129183372 @@ 1 2 -112.702576331557381 @@ 1 3 -112.665259223003062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8425 % Double Excitation Contribution : 6.1575 % ||T1||/||T2|| : 3.9039 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 | | 0.639189 | | 2 2 | 2 1 | 167 | | 0.227738 | | 3 3 | 1 1 | 197 | | -0.639189 | | 3 3 | 2 1 | 198 | | -0.227738 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.082747 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.064192 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.082747 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.064192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193745 Printed all double excitations greater than 0.049629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0874 % Double Excitation Contribution : 6.9126 % ||T1||/||T2|| : 3.6697 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 | | 0.775354 | | 2 2 | 1 1 | 166 | | 0.365220 | | 3 3 | 1 1 | 197 | | 0.365220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.054785 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.055950 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.060610 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.055950 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.060610 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.052782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192964 Printed all double excitations greater than 0.052584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6982 % Double Excitation Contribution : 6.3018 % ||T1||/||T2|| : 3.8560 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 | | 0.233013 | | 1 1 | 2 3 | 112 | | 0.835592 | | 2 2 | 1 1 | 166 | | -0.251074 | | 3 3 | 1 1 | 197 | | -0.251074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.059869 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.050928 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.050878 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.050878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.193596 Printed all double excitations greater than 0.050207 -------------------------- 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 0.2866338922 7.7997049692 2 0.3184558448 8.6656243467 3 0.4488449254 12.2136917163 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.881210025953450 @@ 1 2 -112.849388073392007 @@ 1 3 -112.718998992769741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.4733 % / 0.6069 % ||T1||/||T2|| : 9.5696 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 | | 0.645576 | | 2 2 | 2 1 | 167 | | 0.234237 | | 3 3 | 1 1 | 197 | | 0.645576 | | 3 3 | 2 1 | 198 | | 0.234237 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.042050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6989 % Double Excitation Contribution (+/-): 0.1801 % / 1.1210 % ||T1||/||T2|| : 8.7095 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 | | -0.650373 | | 2 2 | 2 1 | 167 | | -0.231968 | | 3 3 | 1 1 | 197 | | 0.650373 | | 3 3 | 2 1 | 198 | | 0.231968 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.056231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4330 % Double Excitation Contribution (+/-): 0.3000 % / 1.2670 % ||T1||/||T2|| : 7.9258 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 | | 0.949302 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.029349 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.031401 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.029349 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.031401 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.025107 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.025107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025036 ******************************************************************************* -------------------------- 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 0.3060773452 8.3287882376 2 0.4975983880 13.5403409175 3 0.5391288292 14.6704417089 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.861766573011849 @@ 2 2 -112.670245530209442 @@ 2 3 -112.628715089029328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6283 % Double Excitation Contribution : 5.3717 % ||T1||/||T2|| : 4.1971 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 | | 0.908356 | | 2 1 | 2 3 | 64 | | 0.269484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053205 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055430 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.066033 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.079053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2721 % Double Excitation Contribution : 13.7279 % ||T1||/||T2|| : 2.5069 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 | | 0.839589 | | 2 1 | 2 2 | 33 | | 0.243798 | | 2 1 | 2 3 | 64 | | -0.189264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.110632 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.213097 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.105938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.185766 Printed all double excitations greater than 0.074102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7767 % Double Excitation Contribution : 5.2233 % ||T1||/||T2|| : 4.2597 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 | | 0.535377 | | 2 1 | 1 3 | 63 | | 0.196209 | | 2 1 | 2 3 | 64 | | -0.755677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062613 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.059371 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.062167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045709 ******************************************************************************* -------------------------- 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 0.2260270238 6.1505081854 2 0.4427231702 12.0471102840 3 0.5223040844 14.2126171161 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.941816894428413 @@ 2 2 -112.725120747949546 @@ 2 3 -112.645539833750817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9983 % Double Excitation Contribution (+/-): 0.1738 % / 0.8279 % ||T1||/||T2|| : 9.9414 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 | | 0.916593 | | 2 1 | 2 3 | 64 | | 0.353481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.022600 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020549 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.026959 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8702 % Double Excitation Contribution (+/-): 0.3656 % / 1.7642 % ||T1||/||T2|| : 6.7788 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 | | 0.910824 | | 2 1 | 2 2 | 33 | | 0.332812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.034981 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.048609 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.037233 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.032521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3172 % Double Excitation Contribution (+/-): 0.2961 % / 1.3868 % ||T1||/||T2|| : 7.6435 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 | | 0.536624 | | 2 1 | 1 3 | 63 | | 0.286757 | | 2 1 | 2 3 | 64 | | -0.764732 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.026151 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.037757 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.027402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025945 ******************************************************************************* -------------------------- 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 0.3060773452 8.3287882376 2 0.4975983880 13.5403409175 3 0.5391288292 14.6704417089 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.861766573011835 @@ 3 2 -112.670245530209414 @@ 3 3 -112.628715089029129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6283 % Double Excitation Contribution : 5.3717 % ||T1||/||T2|| : 4.1971 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 | | 0.908356 | | 3 1 | 2 3 | 64 | | 0.269484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079053 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055430 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.066033 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.053205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2721 % Double Excitation Contribution : 13.7279 % ||T1||/||T2|| : 2.5069 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 | | 0.839589 | | 3 1 | 2 2 | 33 | | 0.243798 | | 3 1 | 2 3 | 64 | | -0.189264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.213097 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.110632 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.105938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.185766 Printed all double excitations greater than 0.074102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7767 % Double Excitation Contribution : 5.2233 % ||T1||/||T2|| : 4.2597 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 | | 0.535377 | | 3 1 | 1 3 | 63 | | 0.196209 | | 3 1 | 2 3 | 64 | | -0.755677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062613 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.062167 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.059371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045709 ******************************************************************************* -------------------------- 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 0.2260270238 6.1505081854 2 0.4427231702 12.0471102840 3 0.5223040844 14.2126171161 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.941816894428413 @@ 3 2 -112.725120747949532 @@ 3 3 -112.645539833750647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9983 % Double Excitation Contribution (+/-): 0.1738 % / 0.8279 % ||T1||/||T2|| : 9.9414 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 | | 0.916593 | | 3 1 | 2 3 | 64 | | 0.353481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020549 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.022600 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.026959 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8702 % Double Excitation Contribution (+/-): 0.3656 % / 1.7642 % ||T1||/||T2|| : 6.7788 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 | | 0.910824 | | 3 1 | 2 2 | 33 | | 0.332812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.037233 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.034981 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.048609 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.032521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3172 % Double Excitation Contribution (+/-): 0.2961 % / 1.3868 % ||T1||/||T2|| : 7.6435 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 | | 0.536624 | | 3 1 | 1 3 | 63 | | 0.286757 | | 3 1 | 2 3 | 64 | | -0.764732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.026151 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.037757 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.027402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025945 ******************************************************************************* -------------------------- 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 0.3456650723 9.4060250894 2 0.3506922499 9.5428215528 3 0.6214900211 16.9116037476 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.822178845920817 @@ 4 2 -112.817151668238239 @@ 4 3 -112.546353897057571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5653 % Double Excitation Contribution : 5.4347 % ||T1||/||T2|| : 4.1714 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 | | 0.640457 | | 2 3 | 2 1 | 81 | | 0.227160 | | 3 2 | 1 1 | 49 | | -0.640457 | | 3 2 | 2 1 | 50 | | -0.227160 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.068527 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.068527 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.068527 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.068527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1947 % Double Excitation Contribution : 7.8053 % ||T1||/||T2|| : 3.4368 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 | | 0.633557 | | 2 3 | 2 1 | 81 | | 0.225716 | | 3 2 | 1 1 | 49 | | 0.633557 | | 3 2 | 2 1 | 50 | | 0.225716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.074969 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.087088 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.076957 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.076957 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.087088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192036 Printed all double excitations greater than 0.055876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1962 % Double Excitation Contribution : 6.8038 % ||T1||/||T2|| : 3.7010 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 | | -0.228963 | | 2 3 | 2 1 | 81 | | 0.635109 | | 3 2 | 1 1 | 49 | | -0.228963 | | 3 2 | 2 1 | 50 | | 0.635109 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.077402 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.061361 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.061361 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.077402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193076 Printed all double excitations greater than 0.052168 ******************************************************************************* -------------------------- 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 0.3184574035 8.6656667608 2 0.3393716743 9.2347730193 3 0.6192495926 16.8506385863 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.849386514702005 @@ 4 2 -112.828472243890332 @@ 4 3 -112.548594325581860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6989 % Double Excitation Contribution (+/-): 0.1801 % / 1.1210 % ||T1||/||T2|| : 8.7096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.650359 | | 2 3 | 2 1 | 81 | | 0.232010 | | 3 2 | 1 1 | 49 | | 0.650359 | | 3 2 | 2 1 | 50 | | 0.232010 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032070 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024166 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024166 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0200 % Double Excitation Contribution (+/-): 0.1965 % / 1.7834 % ||T1||/||T2|| : 7.0361 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 | | 0.652266 | | 2 3 | 2 1 | 81 | | 0.229710 | | 3 2 | 1 1 | 49 | | -0.652266 | | 3 2 | 2 1 | 50 | | -0.229710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.038643 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.041450 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.041450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9941 % Double Excitation Contribution (+/-): 0.3035 % / 1.7024 % ||T1||/||T2|| : 6.9895 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 | | -0.229053 | | 2 3 | 2 1 | 81 | | 0.652543 | | 3 2 | 1 1 | 49 | | -0.229014 | | 3 2 | 2 1 | 50 | | 0.652429 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.038597 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.032786 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.032792 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.038604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197984 Printed all double excitations greater than 0.028326 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 : -113.1678439181882396 Iter. 1: Coupled cluster CC3 energy : -113.1908264277191165 Iter. 2: Coupled cluster CC3 energy : -113.1890784539672410 Iter. 3: Coupled cluster CC3 energy : -113.1897141860096383 Iter. 4: Coupled cluster CC3 energy : -113.1899694767667057 Iter. 5: Coupled cluster CC3 energy : -113.1899503386199797 Iter. 6: Coupled cluster CC3 energy : -113.1899571980154775 Iter. 7: Coupled cluster CC3 energy : -113.1899589458378017 Iter. 8: Coupled cluster CC3 energy : -113.1899588798949310 Iter. 9: Coupled cluster CC3 energy : -113.1899588515018991 Iter. 10: Coupled cluster CC3 energy : -113.1899588549712234 CC3 energy converged to within 0.10D-07 is -113.189958854971 Final 2-norm of the CC vector function: 6.81271702D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7815660841 Total RSTAR energy: -113.1678439182 Total CC3 energy: -113.1899588550 +--------------------------------------------+ ! 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= 0.502585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3504121716 9.5352002327 2 0.4560729318 12.4103757748 3 0.4934409481 13.4272112224 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.839546683391234 @@ 1 2 -112.733885923176416 @@ 1 3 -112.696517906919112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2524 % Double Excitation Contribution : 7.7476 % ||T1||/||T2|| : 3.4507 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 | | 0.634695 | | 2 2 | 2 1 | 167 | | 0.222089 | | 3 3 | 1 1 | 197 | | -0.634695 | | 3 3 | 2 1 | 198 | | -0.222089 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.096078 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.075274 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.096078 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.075274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192096 Printed all double excitations greater than 0.055669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8247 % Double Excitation Contribution : 9.1753 % ||T1||/||T2|| : 3.1462 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 | | 0.809622 | | 2 2 | 1 1 | 166 | | 0.315474 | | 3 3 | 1 1 | 197 | | 0.315474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.067079 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.068059 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.074886 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.068059 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.074886 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.062136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.190604 Printed all double excitations greater than 0.060581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7023 % Double Excitation Contribution : 8.2977 % ||T1||/||T2|| : 3.3244 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 | | 0.856247 | | 2 2 | 1 1 | 166 | | -0.223650 | | 3 3 | 1 1 | 197 | | -0.223650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.067163 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.061822 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.061822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057611 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= 0.493441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350439 9.535918 2 0.456121 12.411692 3 0.493483 13.428345 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.696476244194074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2582 % Double Excitation Contribution : 7.7418 % ||T1||/||T2|| : 3.4521 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 | | 0.634714 | | 2 2 | 2 1 | 167 | | 0.222104 | | 3 3 | 1 1 | 197 | | -0.634714 | | 3 3 | 2 1 | 198 | | -0.222104 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.096029 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.075234 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.096029 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.075234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8345 % Double Excitation Contribution : 9.1655 % ||T1||/||T2|| : 3.1481 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 | | 0.809489 | | 2 2 | 1 1 | 166 | | 0.315710 | | 3 3 | 1 1 | 197 | | 0.315710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.067016 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.068018 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.074826 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.068018 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.074826 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.062047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.190614 Printed all double excitations greater than 0.060549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7116 % Double Excitation Contribution : 8.2884 % ||T1||/||T2|| : 3.3264 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 | | 0.856241 | | 2 2 | 1 1 | 166 | | -0.223611 | | 3 3 | 1 1 | 197 | | -0.223611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.067135 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.061779 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.061779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057579 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= 0.456121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350540 9.538679 2 0.456310 12.416815 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= 0.456310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350540 9.538672 2 0.456309 12.416797 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.733649960142785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2913 % Double Excitation Contribution : 7.7087 % ||T1||/||T2|| : 3.4601 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 | | 0.634819 | | 2 2 | 2 1 | 167 | | 0.222196 | | 3 3 | 1 1 | 197 | | -0.634819 | | 3 3 | 2 1 | 198 | | -0.222196 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.095718 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.074981 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.095718 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.074981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192137 Printed all double excitations greater than 0.055529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8755 % Double Excitation Contribution : 9.1245 % ||T1||/||T2|| : 3.1559 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 | | 0.808114 | | 2 2 | 1 1 | 166 | | 0.317586 | | 3 3 | 1 1 | 197 | | 0.317586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066721 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067757 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.074530 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067757 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.074530 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.061936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350823 9.546391 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350823 9.546381 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.839135780754248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3753 % Double Excitation Contribution : 7.6247 % ||T1||/||T2|| : 3.4807 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 | | 0.635092 | | 2 2 | 2 1 | 167 | | 0.222417 | | 3 3 | 1 1 | 197 | | -0.635092 | | 3 3 | 2 1 | 198 | | -0.222417 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.094943 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.074371 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.094943 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.074371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192224 Printed all double excitations greater than 0.055226 -------------------------- 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= 0.448845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2912753781 7.9260062238 2 0.3212630079 8.7420111398 3 0.4385728538 11.9341744287 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.898683476893652 @@ 1 2 -112.868695847095466 @@ 1 3 -112.751386001176314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6108 % Double Excitation Contribution (+/-): 0.6790 % / 0.7101 % ||T1||/||T2|| : 8.4253 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 | | 0.645785 | | 2 2 | 2 1 | 167 | | 0.230207 | | 3 3 | 1 1 | 197 | | 0.645785 | | 3 3 | 2 1 | 198 | | 0.230207 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.053684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3023 % Double Excitation Contribution (+/-): 0.2094 % / 1.4883 % ||T1||/||T2|| : 7.6093 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 | | -0.650105 | | 2 2 | 2 1 | 167 | | -0.227798 | | 3 3 | 1 1 | 197 | | 0.650105 | | 3 3 | 2 1 | 198 | | 0.227798 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.069827 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.027399 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.027399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9565 % Double Excitation Contribution (+/-): 0.3813 % / 1.6623 % ||T1||/||T2|| : 6.9235 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 | | 0.951457 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.034271 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.037285 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.034271 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.037285 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.031594 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.031594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 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= 0.438573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291253 7.925391 2 0.321274 8.742323 3 0.438613 11.935269 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.751345772972627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6108 % Double Excitation Contribution (+/-): 0.6790 % / 0.7101 % ||T1||/||T2|| : 8.4253 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 | | 0.645786 | | 2 2 | 2 1 | 167 | | 0.230206 | | 3 3 | 1 1 | 197 | | 0.645786 | | 3 3 | 2 1 | 198 | | 0.230206 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.053684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3041 % Double Excitation Contribution (+/-): 0.2092 % / 1.4867 % ||T1||/||T2|| : 7.6135 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 | | -0.650103 | | 2 2 | 2 1 | 167 | | -0.227832 | | 3 3 | 1 1 | 197 | | 0.650103 | | 3 3 | 2 1 | 198 | | 0.227832 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.069766 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.027377 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.027377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9565 % Double Excitation Contribution (+/-): 0.3813 % / 1.6623 % ||T1||/||T2|| : 6.9235 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 | | 0.951458 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.034271 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.037285 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.034271 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.037285 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.031594 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.031594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028590 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= 0.321274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291266 7.925740 2 0.321377 8.745117 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= 0.321377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291266 7.925745 2 0.321377 8.745121 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.868581572685727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6312 % Double Excitation Contribution (+/-): 0.6625 % / 0.7063 % ||T1||/||T2|| : 8.4886 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 | | 0.645816 | | 2 2 | 2 1 | 167 | | 0.230399 | | 3 3 | 1 1 | 197 | | 0.645816 | | 3 3 | 2 1 | 198 | | 0.230399 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.052726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3281 % Double Excitation Contribution (+/-): 0.2081 % / 1.4638 % ||T1||/||T2|| : 7.6689 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 | | -0.650152 | | 2 2 | 2 1 | 167 | | -0.228028 | | 3 3 | 1 1 | 197 | | 0.650152 | | 3 3 | 2 1 | 198 | | 0.228028 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.068835 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.026991 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.026991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291267 7.925791 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.898691371893690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6356 % Double Excitation Contribution (+/-): 0.6589 % / 0.7054 % ||T1||/||T2|| : 8.5026 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 | | 0.645826 | | 2 2 | 2 1 | 167 | | 0.230428 | | 3 3 | 1 1 | 197 | | 0.645826 | | 3 3 | 2 1 | 198 | | 0.230428 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.052519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023361 ******************************************************************************* -------------------------- 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= 0.539129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3015996689 8.2069444684 2 0.4825352554 13.1304522294 3 0.5319168163 14.4741928551 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.888359186056263 @@ 2 2 -112.707423599576686 @@ 2 3 -112.658042038705972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9917 % Double Excitation Contribution : 7.0083 % ||T1||/||T2|| : 3.6426 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 | | 0.906356 | | 2 1 | 2 3 | 64 | | 0.254734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066724 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060628 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.081832 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.095133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4974 % Double Excitation Contribution : 24.5026 % ||T1||/||T2|| : 1.7553 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 | | 0.780287 | | 2 1 | 2 2 | 33 | | 0.233079 | | 2 1 | 2 3 | 64 | | -0.212618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.155903 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.296705 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.103646 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.159514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.173779 Printed all double excitations greater than 0.099000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9367 % Double Excitation Contribution : 7.0633 % ||T1||/||T2|| : 3.6273 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 | | 0.261873 | | 2 1 | 1 2 | 32 | | -0.223642 | | 2 1 | 1 3 | 63 | | 0.209037 | | 2 1 | 2 3 | 64 | | -0.860595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.087372 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.065977 | | 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | -0.055930 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.063433 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | 0.054191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192807 Printed all double excitations greater than 0.053154 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= 0.531917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301635 8.207900 2 0.482593 13.132034 3 0.531954 14.475212 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.658004583637904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9955 % Double Excitation Contribution : 7.0045 % ||T1||/||T2|| : 3.6437 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 | | 0.906350 | | 2 1 | 2 3 | 64 | | 0.254776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066683 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060615 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.081816 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.095089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5315 % Double Excitation Contribution : 24.4685 % ||T1||/||T2|| : 1.7570 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 | | 0.780471 | | 2 1 | 2 2 | 33 | | 0.233114 | | 2 1 | 2 3 | 64 | | -0.212549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.155759 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.296504 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.103577 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.159428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.173818 Printed all double excitations greater than 0.098931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9421 % Double Excitation Contribution : 7.0579 % ||T1||/||T2|| : 3.6288 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 | | 0.261901 | | 2 1 | 1 2 | 32 | | -0.223633 | | 2 1 | 1 3 | 63 | | 0.209038 | | 2 1 | 2 3 | 64 | | -0.860623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.087341 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.065953 | | 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | -0.055910 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.063406 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | 0.054183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192813 Printed all double excitations greater than 0.053134 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= 0.482593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301866 8.214199 2 0.482986 13.142715 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= 0.482986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301865 8.214155 2 0.482983 13.142642 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.706975636809034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0286 % Double Excitation Contribution : 6.9714 % ||T1||/||T2|| : 3.6530 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 | | 0.906364 | | 2 1 | 2 3 | 64 | | 0.255037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066329 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060531 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.081586 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.094724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192903 Printed all double excitations greater than 0.052807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7852 % Double Excitation Contribution : 24.2148 % ||T1||/||T2|| : 1.7691 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 | | 0.781849 | | 2 1 | 2 2 | 33 | | 0.233337 | | 2 1 | 2 3 | 64 | | -0.212092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.154688 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.294966 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.103059 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.158607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.174109 Printed all double excitations greater than 0.098417 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302646 8.235429 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302643 8.235344 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.887315520412500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1361 % Double Excitation Contribution : 6.8639 % ||T1||/||T2|| : 3.6836 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 | | 0.906383 | | 2 1 | 2 3 | 64 | | 0.256022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065213 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060246 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.080884 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.093539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193014 Printed all double excitations greater than 0.052398 ******************************************************************************* -------------------------- 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= 0.522304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2227162636 6.0604178190 2 0.4386539725 11.9363817800 3 0.5137593627 13.9801034109 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.967242591357873 @@ 2 2 -112.751304882506375 @@ 2 3 -112.676199492233394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6754 % Double Excitation Contribution (+/-): 0.2285 % / 1.0961 % ||T1||/||T2|| : 8.6309 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 | | 0.918921 | | 2 1 | 2 3 | 64 | | 0.344099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027633 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024016 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.035240 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.031283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0643 % Double Excitation Contribution (+/-): 0.6797 % / 3.2560 % ||T1||/||T2|| : 4.9405 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 | | 0.901716 | | 2 1 | 2 2 | 33 | | 0.329231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.051778 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.077021 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.053147 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.057692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9433 % Double Excitation Contribution (+/-): 0.4114 % / 2.6453 % ||T1||/||T2|| : 5.6316 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 | | 0.313999 | | 2 1 | 1 3 | 63 | | 0.322384 | | 2 1 | 2 3 | 64 | | -0.861397 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.060508 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.067165 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.042513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034967 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= 0.513759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222749 6.061298 2 0.438673 11.936909 3 0.513807 13.981389 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.676152232579426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6755 % Double Excitation Contribution (+/-): 0.2285 % / 1.0961 % ||T1||/||T2|| : 8.6312 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 | | 0.918914 | | 2 1 | 2 3 | 64 | | 0.344123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027625 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024016 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.035244 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.031285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0727 % Double Excitation Contribution (+/-): 0.6780 % / 3.2493 % ||T1||/||T2|| : 4.9460 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 | | 0.901764 | | 2 1 | 2 2 | 33 | | 0.329250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.051665 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.076932 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.053052 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.057653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9452 % Double Excitation Contribution (+/-): 0.4110 % / 2.6437 % ||T1||/||T2|| : 5.6335 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 | | 0.314038 | | 2 1 | 1 3 | 63 | | 0.322411 | | 2 1 | 2 3 | 64 | | -0.861382 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.060493 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.067144 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.042499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034956 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= 0.438673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223110 6.071145 2 0.438875 11.942403 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= 0.438875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223110 6.071127 2 0.438876 11.942434 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 -112.751082450162386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6845 % Double Excitation Contribution (+/-): 0.2271 % / 1.0884 % ||T1||/||T2|| : 8.6613 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 | | 0.918852 | | 2 1 | 2 3 | 64 | | 0.344423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027467 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023916 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.035049 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.031060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1611 % Double Excitation Contribution (+/-): 0.6604 % / 3.1785 % ||T1||/||T2|| : 5.0049 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 | | 0.902292 | | 2 1 | 2 2 | 33 | | 0.329343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.050806 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.075762 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.052249 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.056811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196124 Printed all double excitations greater than 0.039186 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224011 6.095652 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224009 6.095586 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.965950186625619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7059 % Double Excitation Contribution (+/-): 0.2238 % / 1.0703 % ||T1||/||T2|| : 8.7334 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 | | 0.918692 | | 2 1 | 2 3 | 64 | | 0.345161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027085 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023683 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034622 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.030530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022752 ******************************************************************************* -------------------------- 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= 0.539129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3015996689 8.2069444684 2 0.4825352554 13.1304522294 3 0.5319168163 14.4741928551 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.888359186056277 @@ 3 2 -112.707423599576686 @@ 3 3 -112.658042038705858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9917 % Double Excitation Contribution : 7.0083 % ||T1||/||T2|| : 3.6426 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 | | 0.906356 | | 3 1 | 2 3 | 64 | | 0.254734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095133 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060628 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.081832 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.066724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4974 % Double Excitation Contribution : 24.5026 % ||T1||/||T2|| : 1.7553 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 | | 0.780287 | | 3 1 | 2 2 | 33 | | 0.233079 | | 3 1 | 2 3 | 64 | | -0.212618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.296705 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.103646 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.155903 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.159514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.173779 Printed all double excitations greater than 0.099000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9367 % Double Excitation Contribution : 7.0633 % ||T1||/||T2|| : 3.6273 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 | | 0.261873 | | 3 1 | 1 2 | 32 | | -0.223642 | | 3 1 | 1 3 | 63 | | 0.209037 | | 3 1 | 2 3 | 64 | | -0.860595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.087372 | | 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | -0.055930 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.065977 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.063433 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | 0.054191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192807 Printed all double excitations greater than 0.053154 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= 0.531917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301635 8.207900 2 0.482593 13.132034 3 0.531954 14.475212 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.658004583637791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9955 % Double Excitation Contribution : 7.0045 % ||T1||/||T2|| : 3.6437 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 | | 0.906350 | | 3 1 | 2 3 | 64 | | 0.254776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095089 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060615 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.081816 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.066683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5315 % Double Excitation Contribution : 24.4685 % ||T1||/||T2|| : 1.7570 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 | | 0.780471 | | 3 1 | 2 2 | 33 | | 0.233114 | | 3 1 | 2 3 | 64 | | -0.212549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.296504 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.103577 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.155759 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.159428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.173818 Printed all double excitations greater than 0.098931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9421 % Double Excitation Contribution : 7.0579 % ||T1||/||T2|| : 3.6288 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 | | 0.261901 | | 3 1 | 1 2 | 32 | | -0.223633 | | 3 1 | 1 3 | 63 | | 0.209038 | | 3 1 | 2 3 | 64 | | -0.860623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.087341 | | 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | -0.055910 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.065953 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.063406 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | 0.054183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192813 Printed all double excitations greater than 0.053134 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= 0.482593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301866 8.214199 2 0.482986 13.142715 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= 0.482986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301865 8.214155 2 0.482983 13.142642 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.706975636809034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0286 % Double Excitation Contribution : 6.9714 % ||T1||/||T2|| : 3.6530 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 | | 0.906364 | | 3 1 | 2 3 | 64 | | 0.255037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.094724 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060531 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.081586 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.066329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192903 Printed all double excitations greater than 0.052807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7852 % Double Excitation Contribution : 24.2148 % ||T1||/||T2|| : 1.7691 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 | | 0.781849 | | 3 1 | 2 2 | 33 | | 0.233337 | | 3 1 | 2 3 | 64 | | -0.212092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.294966 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.103059 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.154688 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.158607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.174109 Printed all double excitations greater than 0.098417 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302646 8.235429 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302643 8.235344 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.887315520412500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1361 % Double Excitation Contribution : 6.8639 % ||T1||/||T2|| : 3.6836 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 | | 0.906383 | | 3 1 | 2 3 | 64 | | 0.256022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.093539 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060246 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.080884 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.065213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193014 Printed all double excitations greater than 0.052398 ******************************************************************************* -------------------------- 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= 0.522304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2227162636 6.0604178190 2 0.4386539725 11.9363817800 3 0.5137593627 13.9801034109 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.967242591357888 @@ 3 2 -112.751304882506375 @@ 3 3 -112.676199492233295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6754 % Double Excitation Contribution (+/-): 0.2285 % / 1.0961 % ||T1||/||T2|| : 8.6309 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 | | 0.918921 | | 3 1 | 2 3 | 64 | | 0.344099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024016 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027633 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.035240 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.031283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0643 % Double Excitation Contribution (+/-): 0.6797 % / 3.2560 % ||T1||/||T2|| : 4.9405 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 | | 0.901716 | | 3 1 | 2 2 | 33 | | 0.329231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.053147 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.051778 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.077021 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.057692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9433 % Double Excitation Contribution (+/-): 0.4114 % / 2.6453 % ||T1||/||T2|| : 5.6316 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 | | 0.313999 | | 3 1 | 1 3 | 63 | | 0.322384 | | 3 1 | 2 3 | 64 | | -0.861397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.060508 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.067165 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.042513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034967 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= 0.513759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222749 6.061298 2 0.438673 11.936909 3 0.513807 13.981389 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.676152232579341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6755 % Double Excitation Contribution (+/-): 0.2285 % / 1.0961 % ||T1||/||T2|| : 8.6312 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 | | 0.918914 | | 3 1 | 2 3 | 64 | | 0.344123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024016 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027625 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.035244 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.031285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0727 % Double Excitation Contribution (+/-): 0.6780 % / 3.2493 % ||T1||/||T2|| : 4.9460 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 | | 0.901764 | | 3 1 | 2 2 | 33 | | 0.329250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.053052 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.051665 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.076932 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.057653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9452 % Double Excitation Contribution (+/-): 0.4110 % / 2.6437 % ||T1||/||T2|| : 5.6335 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 | | 0.314038 | | 3 1 | 1 3 | 63 | | 0.322411 | | 3 1 | 2 3 | 64 | | -0.861382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.060493 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.067144 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.042499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034956 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= 0.438673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223110 6.071145 2 0.438875 11.942403 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= 0.438875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223110 6.071127 2 0.438876 11.942434 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 -112.751082450162386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6845 % Double Excitation Contribution (+/-): 0.2271 % / 1.0884 % ||T1||/||T2|| : 8.6613 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 | | 0.918852 | | 3 1 | 2 3 | 64 | | 0.344423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023916 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027467 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.035049 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.031060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1611 % Double Excitation Contribution (+/-): 0.6604 % / 3.1785 % ||T1||/||T2|| : 5.0049 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 | | 0.902292 | | 3 1 | 2 2 | 33 | | 0.329343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.052249 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.050806 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.075762 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.056811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196124 Printed all double excitations greater than 0.039186 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224011 6.095652 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224009 6.095586 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.965950186625619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7059 % Double Excitation Contribution (+/-): 0.2238 % / 1.0703 % ||T1||/||T2|| : 8.7334 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 | | 0.918692 | | 3 1 | 2 3 | 64 | | 0.345161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023683 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027085 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034622 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.030530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022752 ******************************************************************************* -------------------------- 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= 0.621490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3455518940 9.4029453530 2 0.3500647596 9.5257466709 3 0.6107406378 16.6190981468 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.844406960938869 @@ 4 2 -112.839894095407232 @@ 4 3 -112.579218217207483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6862 % Double Excitation Contribution : 7.3138 % ||T1||/||T2|| : 3.5599 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 | | 0.634801 | | 2 3 | 2 1 | 81 | | 0.221889 | | 3 2 | 1 1 | 49 | | -0.634801 | | 3 2 | 2 1 | 50 | | -0.221889 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.085087 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.085087 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.085087 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192547 Printed all double excitations greater than 0.054088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8815 % Double Excitation Contribution : 10.1185 % ||T1||/||T2|| : 2.9804 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 | | 0.626510 | | 2 3 | 2 1 | 81 | | 0.219052 | | 3 2 | 1 1 | 49 | | 0.626510 | | 3 2 | 2 1 | 50 | | 0.219052 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.094303 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.101844 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089961 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089961 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.101844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.189612 Printed all double excitations greater than 0.063619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6449 % Double Excitation Contribution : 93.3551 % ||T1||/||T2|| : 0.2668 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 | | 0.082089 | | 3 2 | 1 1 | 49 | | 0.082089 | | 4 1 | 1 3 | 33 | | 0.211122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.200893 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.200893 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.775840 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.284531 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.284531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.051556 Printed all double excitations greater than 0.193241 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= 0.610741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345575 9.403569 2 0.350098 9.526641 3 0.611083 16.628407 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= 0.611083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345574 9.403549 2 0.350097 9.526613 3 0.611072 16.628112 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.578886948785168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6976 % Double Excitation Contribution : 7.3024 % ||T1||/||T2|| : 3.5629 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 | | 0.634831 | | 2 3 | 2 1 | 81 | | 0.221940 | | 3 2 | 1 1 | 49 | | -0.634831 | | 3 2 | 2 1 | 50 | | -0.221940 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.084983 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.084983 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.084983 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.084983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192559 Printed all double excitations greater than 0.054046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8955 % Double Excitation Contribution : 10.1045 % ||T1||/||T2|| : 2.9827 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 | | 0.626557 | | 2 3 | 2 1 | 81 | | 0.219085 | | 3 2 | 1 1 | 49 | | 0.626557 | | 3 2 | 2 1 | 50 | | 0.219085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.094188 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.101749 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089882 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089882 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.101749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.189626 Printed all double excitations greater than 0.063575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7488 % Double Excitation Contribution : 93.2512 % ||T1||/||T2|| : 0.2690 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 | | 0.082989 | | 3 2 | 1 1 | 49 | | 0.082989 | | 4 1 | 1 3 | 33 | | 0.211690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.200634 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.200634 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.775269 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.284609 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.284609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.051957 Printed all double excitations greater than 0.193133 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= 0.350097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346112 9.418179 2 0.350824 9.546396 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= 0.350824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346110 9.418142 2 0.350822 9.546348 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.839137013808241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9461 % Double Excitation Contribution : 7.0539 % ||T1||/||T2|| : 3.6299 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 | | 0.635656 | | 2 3 | 2 1 | 81 | | 0.222487 | | 3 2 | 1 1 | 49 | | -0.635656 | | 3 2 | 2 1 | 50 | | -0.222487 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.082724 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.082724 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.082724 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.082724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192817 Printed all double excitations greater than 0.053118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2097 % Double Excitation Contribution : 9.7903 % ||T1||/||T2|| : 3.0355 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 | | 0.627605 | | 2 3 | 2 1 | 81 | | 0.219788 | | 3 2 | 1 1 | 49 | | 0.627605 | | 3 2 | 2 1 | 50 | | 0.219788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.091644 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.099614 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.088049 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.088049 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.099614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.189958 Printed all double excitations greater than 0.062579 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346119 9.418383 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.843839628195354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9461 % Double Excitation Contribution : 7.0539 % ||T1||/||T2|| : 3.6299 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 | | 0.635656 | | 2 3 | 2 1 | 81 | | 0.222487 | | 3 2 | 1 1 | 49 | | -0.635656 | | 3 2 | 2 1 | 50 | | -0.222487 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.082724 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.082724 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.082724 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.082724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192817 Printed all double excitations greater than 0.053118 ******************************************************************************* -------------------------- 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= 0.619250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3211192348 8.7380988762 2 0.3390782198 9.2267877158 3 0.5720789423 15.5670598973 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.868839620138829 @@ 4 2 -112.850880635186670 @@ 4 3 -112.617879912674212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2612 % Double Excitation Contribution (+/-): 0.2112 % / 1.5276 % ||T1||/||T2|| : 7.5174 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 | | 0.649987 | | 2 3 | 2 1 | 81 | | 0.227571 | | 3 2 | 1 1 | 49 | | 0.649987 | | 3 2 | 2 1 | 50 | | 0.227571 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040718 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030684 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030684 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3501 % Double Excitation Contribution (+/-): 0.2400 % / 2.4099 % ||T1||/||T2|| : 6.0611 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 | | 0.651047 | | 2 3 | 2 1 | 81 | | 0.224639 | | 3 2 | 1 1 | 49 | | -0.651047 | | 3 2 | 2 1 | 50 | | -0.224639 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050327 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.049959 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.033466 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.033466 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1802 % Double Excitation Contribution (+/-): 7.8453 % / 88.9745 % ||T1||/||T2|| : 0.1812 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 | | 0.115364 | | 2 3 | 2 1 | 81 | | 0.042361 | | 3 2 | 1 1 | 49 | | -0.115364 | | 3 2 | 2 1 | 50 | | -0.042361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.211078 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.224714 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.211078 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.729935 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.285340 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.285340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.035666 Printed all double excitations greater than 0.196794 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= 0.572079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321157 8.739129 2 0.339201 9.230142 3 0.573731 15.612009 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= 0.573731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321160 8.739214 2 0.339203 9.230190 3 0.573674 15.610462 Converged root to diff. 0.000057 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.616284918886791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2733 % Double Excitation Contribution (+/-): 0.2106 % / 1.5161 % ||T1||/||T2|| : 7.5442 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 | | 0.650017 | | 2 3 | 2 1 | 81 | | 0.227658 | | 3 2 | 1 1 | 49 | | 0.650017 | | 3 2 | 2 1 | 50 | | 0.227658 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040476 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030465 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030465 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3690 % Double Excitation Contribution (+/-): 0.2392 % / 2.3918 % ||T1||/||T2|| : 6.0834 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 | | 0.651100 | | 2 3 | 2 1 | 81 | | 0.224737 | | 3 2 | 1 1 | 49 | | -0.651100 | | 3 2 | 2 1 | 50 | | -0.224737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050012 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.049708 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.033270 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.033270 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1378 % Double Excitation Contribution (+/-): 7.8287 % / 89.0335 % ||T1||/||T2|| : 0.1800 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 | | 0.114763 | | 2 3 | 2 1 | 81 | | 0.041488 | | 3 2 | 1 1 | 49 | | -0.114763 | | 3 2 | 2 1 | 50 | | -0.041488 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.210439 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.224450 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.210439 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.730268 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.285841 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.285841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.035428 Printed all double excitations greater than 0.196837 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= 0.339203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321363 8.744722 2 0.339771 9.245648 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= 0.339771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321363 8.744743 2 0.339772 9.245663 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.850186994321746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3247 % Double Excitation Contribution (+/-): 0.2083 % / 1.4670 % ||T1||/||T2|| : 7.6610 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 | | 0.650144 | | 2 3 | 2 1 | 81 | | 0.228007 | | 3 2 | 1 1 | 49 | | 0.650144 | | 3 2 | 2 1 | 50 | | 0.228007 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.039422 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.029541 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.029541 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.039422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4501 % Double Excitation Contribution (+/-): 0.2358 % / 2.3141 % ||T1||/||T2|| : 6.1820 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 | | 0.651323 | | 2 3 | 2 1 | 81 | | 0.225157 | | 3 2 | 1 1 | 49 | | -0.651323 | | 3 2 | 2 1 | 50 | | -0.225157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.048660 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.048606 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032446 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.032446 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.048606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031937 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321381 8.745210 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.868578281097982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3275 % Double Excitation Contribution (+/-): 0.2081 % / 1.4645 % ||T1||/||T2|| : 7.6675 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 | | 0.650152 | | 2 3 | 2 1 | 81 | | 0.228022 | | 3 2 | 1 1 | 49 | | 0.650152 | | 3 2 | 2 1 | 50 | | 0.228022 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.039372 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.029496 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.029496 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.039372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025865 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7815660841 Total MP2 energy: -113.1704889753 Total CC2 energy: -113.1800702860 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3697324 | 10.06093 | 81146.879 | 96.07 | | ^1A1 | 2 | 0.4595874 | 12.50601 | 100867.772 | 94.58 | | ^1A1 | 3 | 0.4985830 | 13.56713 | 109426.323 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3018677 | 8.21424 | 66252.309 | 99.01 | | ^3A1 | 2 | 0.3319503 | 9.03283 | 72854.663 | 98.86 | | ^3A1 | 3 | 0.4460721 | 12.13824 | 97901.513 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3079670 | 8.38021 | 67590.934 | 95.85 | | ^1B1 | 2 | 0.5016940 | 13.65179 | 110109.113 | 92.31 | | ^1B1 | 3 | 0.5369312 | 14.61064 | 117842.776 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2290816 | 6.23363 | 50277.598 | 99.23 | | ^3B1 | 2 | 0.4412577 | 12.00723 | 96844.867 | 97.96 | | ^3B1 | 3 | 0.5220710 | 14.20627 | 114581.332 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3079670 | 8.38021 | 67590.934 | 95.85 | | ^1B2 | 2 | 0.5016940 | 13.65179 | 110109.113 | 92.31 | | ^1B2 | 3 | 0.5369312 | 14.61064 | 117842.776 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2290816 | 6.23363 | 50277.598 | 99.23 | | ^3B2 | 2 | 0.4412577 | 12.00723 | 96844.867 | 97.96 | | ^3B2 | 3 | 0.5220710 | 14.20627 | 114581.332 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3582997 | 9.74983 | 78637.702 | 95.80 | | ^1A2 | 2 | 0.3697331 | 10.06095 | 81147.043 | 95.09 | | ^1A2 | 3 | 0.6238063 | 16.97463 | 136909.665 | 94.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3319498 | 9.03281 | 72854.555 | 98.86 | | ^3A2 | 2 | 0.3573559 | 9.72415 | 78430.547 | 98.59 | | ^3A2 | 3 | 0.6221941 | 16.93076 | 136555.816 | 98.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8103378977 2 ^1A1 -112.7204828962 3 ^1A1 -112.6814872690 1 ^3A1 -112.8782025511 2 ^3A1 -112.8481200121 3 ^3A1 -112.7339981678 1 ^1B1 -112.8721033280 2 ^1B1 -112.6783762460 3 ^1B1 -112.6431390879 1 ^3B1 -112.9509886900 2 ^3B1 -112.7388125991 3 ^3B1 -112.6579993208 1 ^1B2 -112.8721033280 2 ^1B2 -112.6783762460 3 ^1B2 -112.6431390879 1 ^3B2 -112.9509886900 2 ^3B2 -112.7388125991 3 ^3B2 -112.6579993208 1 ^1A2 -112.8217705507 2 ^1A2 -112.8103371487 3 ^1A2 -112.5562639477 1 ^3A2 -112.8481205054 2 ^3A2 -112.8227144157 3 ^3A2 -112.5578762034 Total SCF energy: -112.7815660841 Total RSTAR energy: -113.1800702860 Total CCSD energy: -113.1678439182 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3506928 | 9.54284 | 76968.170 | 93.84 | | ^1A1 | 2 | 0.4652676 | 12.66058 | 102114.431 | 93.09 | | ^1A1 | 3 | 0.5025847 | 13.67603 | 110304.590 | 93.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2866339 | 7.79970 | 62908.867 | 98.92 | | ^3A1 | 2 | 0.3184558 | 8.66562 | 69892.978 | 98.70 | | ^3A1 | 3 | 0.4488449 | 12.21369 | 98510.074 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3060773 | 8.32879 | 67176.212 | 94.63 | | ^1B1 | 2 | 0.4975984 | 13.54034 | 109210.222 | 86.27 | | ^1B1 | 3 | 0.5391288 | 14.67044 | 118325.100 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2260270 | 6.15051 | 49607.197 | 99.00 | | ^3B1 | 2 | 0.4427232 | 12.04711 | 97166.504 | 97.87 | | ^3B1 | 3 | 0.5223041 | 14.21262 | 114632.495 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3060773 | 8.32879 | 67176.212 | 94.63 | | ^1B2 | 2 | 0.4975984 | 13.54034 | 109210.222 | 86.27 | | ^1B2 | 3 | 0.5391288 | 14.67044 | 118325.100 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2260270 | 6.15051 | 49607.197 | 99.00 | | ^3B2 | 2 | 0.4427232 | 12.04711 | 97166.504 | 97.87 | | ^3B2 | 3 | 0.5223041 | 14.21262 | 114632.495 | 98.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3456651 | 9.40603 | 75864.714 | 94.57 | | ^1A2 | 2 | 0.3506922 | 9.54282 | 76968.052 | 92.19 | | ^1A2 | 3 | 0.6214900 | 16.91160 | 136401.292 | 93.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3184574 | 8.66567 | 69893.321 | 98.70 | | ^3A2 | 2 | 0.3393717 | 9.23477 | 74483.472 | 98.02 | | ^3A2 | 3 | 0.6192496 | 16.85064 | 135909.575 | 97.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8171511292 2 ^1A1 -112.7025763316 3 ^1A1 -112.6652592230 1 ^3A1 -112.8812100260 2 ^3A1 -112.8493880734 3 ^3A1 -112.7189989928 1 ^1B1 -112.8617665730 2 ^1B1 -112.6702455302 3 ^1B1 -112.6287150890 1 ^3B1 -112.9418168944 2 ^3B1 -112.7251207479 3 ^3B1 -112.6455398338 1 ^1B2 -112.8617665730 2 ^1B2 -112.6702455302 3 ^1B2 -112.6287150890 1 ^3B2 -112.9418168944 2 ^3B2 -112.7251207479 3 ^3B2 -112.6455398338 1 ^1A2 -112.8221788459 2 ^1A2 -112.8171516682 3 ^1A2 -112.5463538971 1 ^3A2 -112.8493865147 2 ^3A2 -112.8284722439 3 ^3A2 -112.5485943256 Total SCF energy: -112.7815660841 Total RSTAR energy: -113.1678439182 Total CC3 energy: -113.1899588550 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3508231 | 9.54638 | 76996.764 | 92.38 | | ^1A1 | 2 | 0.4563089 | 12.41680 | 100148.226 | 90.88 | | ^1A1 | 3 | 0.4934826 | 13.42834 | 108306.913 | 91.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2912675 | 7.92579 | 63925.823 | 98.64 | | ^3A1 | 2 | 0.3213773 | 8.74512 | 70534.160 | 98.33 | | ^3A1 | 3 | 0.4386131 | 11.93527 | 96264.444 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3026433 | 8.23534 | 66422.534 | 93.14 | | ^1B1 | 2 | 0.4829832 | 13.14264 | 106002.563 | 75.79 | | ^1B1 | 3 | 0.5319543 | 14.47521 | 116750.467 | 92.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2240087 | 6.09559 | 49164.219 | 98.71 | | ^3B1 | 2 | 0.4388764 | 11.94243 | 96322.236 | 96.16 | | ^3B1 | 3 | 0.5138066 | 13.98139 | 112767.518 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3026433 | 8.23534 | 66422.534 | 93.14 | | ^1B2 | 2 | 0.4829832 | 13.14264 | 106002.563 | 75.79 | | ^1B2 | 3 | 0.5319543 | 14.47521 | 116750.467 | 92.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2240087 | 6.09559 | 49164.219 | 98.71 | | ^3B2 | 2 | 0.4388764 | 11.94243 | 96322.236 | 96.16 | | ^3B2 | 3 | 0.5138066 | 13.98139 | 112767.518 | 96.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3461192 | 9.41838 | 75964.389 | 92.95 | | ^1A2 | 2 | 0.3508218 | 9.54635 | 76996.494 | 90.21 | | ^1A2 | 3 | 0.6110719 | 16.62811 | 134114.780 | 6.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3213806 | 8.74521 | 70534.882 | 98.33 | | ^3A2 | 2 | 0.3397719 | 9.24566 | 74571.303 | 97.45 | | ^3A2 | 3 | 0.5736739 | 15.61046 | 125906.874 | 3.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8391357808 2 ^1A1 -112.7336499601 3 ^1A1 -112.6964762442 1 ^3A1 -112.8986913719 2 ^3A1 -112.8685815727 3 ^3A1 -112.7513457730 1 ^1B1 -112.8873155204 2 ^1B1 -112.7069756368 3 ^1B1 -112.6580045836 1 ^3B1 -112.9659501866 2 ^3B1 -112.7510824502 3 ^3B1 -112.6761522326 1 ^1B2 -112.8873155204 2 ^1B2 -112.7069756368 3 ^1B2 -112.6580045836 1 ^3B2 -112.9659501866 2 ^3B2 -112.7510824502 3 ^3B2 -112.6761522326 1 ^1A2 -112.8438396282 2 ^1A2 -112.8391370138 3 ^1A2 -112.5788869488 1 ^3A2 -112.8685782811 2 ^3A2 -112.8501869943 3 ^3A2 -112.6162849189 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 43847.821 11014.964 Date and time (Linux) : Wed Jan 22 18:29:00 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 10 minutes 55 seconds Total wall time used in DALTON: 3 hours 3 minutes 37 seconds Date and time (Linux) : Wed Jan 22 18:29:00 2020 Host name : nazare034.cluster