************************************************************************ *************** 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 15:33:28 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.02875826 Isotope 1 6 : 0.00000000 0.00000000 -1.37124174 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 -1.3712417416 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.058820 0.000000 1.000000 0.000000 IC 11.058820 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 45699.18 MHz ( 1.524361 cm-1) @ Nuclear repulsion energy : 20.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00261562 0.00664824 0.02217613 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 4.26 seconds Total CPU time used in HERMIT: 4.57 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.683928 -11.344074 -1.516637 -0.802343 -0.479996 -0.177921 Huckel EWMO eigenvalues for symmetry : 2 -0.691926 -0.331174 Huckel EWMO eigenvalues for symmetry : 3 -0.691926 -0.331174 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:33:30 2020 Host name : nazare013.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -112.514157419 2.21D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.005248 @ MULPOP C 0.50; O -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.717247154 6.05D-01 -2.03D-01 5 1 1 0 Virial theorem: -V/T = 2.008167 @ MULPOP C 0.23; O -0.23; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.731961336 3.24D-01 -1.47D-02 5 1 1 0 Virial theorem: -V/T = 2.003090 @ MULPOP C 0.40; O -0.40; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.736486595 6.10D-02 -4.53D-03 5 1 1 0 Virial theorem: -V/T = 2.006470 @ MULPOP C 0.32; O -0.32; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.736884653 1.62D-02 -3.98D-04 5 1 1 0 Virial theorem: -V/T = 2.006022 @ MULPOP C 0.32; O -0.32; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.736928427 7.64D-03 -4.38D-05 5 1 1 0 Virial theorem: -V/T = 2.006008 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 7 -112.736934569 1.21D-03 -6.14D-06 5 1 1 0 Virial theorem: -V/T = 2.006031 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 8 -112.736934806 2.16D-04 -2.37D-07 5 1 1 0 Virial theorem: -V/T = 2.006033 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 9 -112.736934812 1.89D-05 -6.07D-09 5 1 1 0 Virial theorem: -V/T = 2.006033 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 10 -112.736934812 2.60D-06 -5.22D-11 5 1 1 0 Virial theorem: -V/T = 2.006033 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 11 -112.736934812 5.26D-07 -7.39D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.736934811791 5.26D-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 -20.66561364 -11.42068190 -1.42948368 -0.79431653 -0.56494588 0.19442868 0.21369090 0.42871714 0.55785643 0.57180848 0.71763970 0.81595790 0.97150102 1.21631790 1.28559825 1.58521237 1.71249102 1.87536689 2.02046905 2.08963987 2.12071307 2.52332108 2.91093741 3.49977729 3.70186056 2 B1 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063 0.97885561 1.57682402 1.83836852 1.85635534 2.03545417 2.27976870 2.73054275 3.41842054 3.90018254 4.07736582 4.25143601 4.91873161 5.14433290 6.16815427 6.19983895 6.42560301 3 B2 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063 0.97885561 1.57682402 1.83836852 1.85635534 2.03545417 2.27976870 2.73054275 3.41842054 3.90018254 4.07736582 4.25143601 4.91873161 5.14433290 6.16815427 6.19983895 6.42560301 4 A2 0.55785643 1.28559825 1.71249102 2.08963987 3.70186056 3.82495931 4.19873948 5.03308703 5.79780999 6.24539938 7.38593978 9.29073619 10.01976061 11.77832542 12.11723393 21.57727921 E(LUMO) : 0.08170152 au (symmetry 3) - E(HOMO) : -0.56494588 au (symmetry 1) ------------------------------------------ gap : 0.64664740 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.488 0.910 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.736934811791 @ Nuclear repulsion: 20.000000000000 @ Electronic energy: -132.736934811791 @ Final gradient norm: 0.000000525908 Date and time (Linux) : Wed Jan 22 15:33:31 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 1.0024 -0.0093 -0.0050 0.0009 0.0115 -0.0032 2 C :s 0.0003 0.0090 0.3773 0.6772 0.5410 -0.1895 0.2757 3 C :s 0.0005 0.0043 0.0127 0.0218 -0.0366 -1.2541 0.6967 4 C :s -0.0034 -0.0130 -0.1009 -0.0431 0.1272 0.6533 1.0245 5 C :s -0.0001 -0.0058 -0.0823 -0.1331 0.2021 6.3991 -1.3481 6 C :pz 0.0003 0.0171 0.2713 0.1084 -0.7107 0.1769 -0.0554 7 C :pz -0.0006 -0.0089 -0.0040 -0.0015 0.0025 -0.1244 0.1755 8 C :pz -0.0008 -0.0110 -0.1066 -0.0495 0.1375 1.2162 -0.1260 9 C :pz -0.0001 -0.0042 -0.0609 -0.0510 0.1158 1.2030 2.2958 10 C :dxx -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230 11 C :dyy -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230 12 C :dzz 0.0003 -0.0015 0.0073 0.0062 -0.0030 0.0184 -0.0004 13 C :dxx 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140 14 C :dyy 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140 15 C :dzz -0.0016 0.0062 0.0047 -0.0033 -0.0216 -0.2347 0.1052 16 C :dxx 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744 17 C :dyy 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744 18 C :dzz -0.0001 0.0009 0.0031 0.0067 -0.0050 -0.5283 0.9602 21 C :fzzz -0.0000 0.0004 0.0023 0.0014 -0.0015 -0.0015 0.0119 22 C :fxxz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734 23 C :fyyz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734 24 C :fzzz -0.0002 0.0007 0.0048 0.0010 -0.0042 -0.0305 0.1338 26 C :g500 -0.0001 -0.0004 -0.0005 0.0001 0.0017 0.0083 -0.0178 31 O :s 1.0019 -0.0002 -0.0091 0.0002 0.0006 -0.0255 -0.0236 32 O :s 0.0071 0.0006 0.8282 -0.4430 0.0097 -0.2854 -0.2521 33 O :s 0.0003 -0.0006 0.0078 -0.0034 0.0002 0.3270 0.3473 34 O :s -0.0022 -0.0004 -0.0219 -0.0204 0.0073 0.2078 0.1614 35 O :s -0.0027 0.0013 -0.0612 -0.0814 -0.0243 -4.2521 -4.8514 36 O :pz -0.0096 -0.0005 -0.1746 -0.6291 0.4920 -0.0210 0.1011 37 O :pz 0.0069 -0.0002 0.0083 0.0069 -0.0034 -0.0188 -0.0832 38 O :pz -0.0016 -0.0003 -0.0256 0.0179 -0.0001 0.2381 0.5327 39 O :pz 0.0021 -0.0002 0.0280 0.0396 0.0166 0.8525 1.2031 40 O :dxx -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102 41 O :dyy -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102 43 O :dxx 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188 44 O :dyy 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188 45 O :dzz 0.0016 -0.0002 0.0024 0.0082 -0.0034 0.0337 0.0523 46 O :dxx 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288 47 O :dyy 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288 48 O :dzz 0.0011 0.0001 0.0171 0.0111 -0.0116 0.1759 0.1641 52 O :fxxz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328 53 O :fyyz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328 54 O :fzzz 0.0004 -0.0001 0.0014 -0.0016 0.0018 0.0097 -0.0142 Orbital 8 9 10 11 12 13 14 1 C :s 0.0047 -0.0000 -0.0022 -0.0043 -0.0597 -0.0010 -0.0120 2 C :s 0.1148 0.0000 0.2815 -0.0601 -0.9254 0.2053 -0.1098 3 C :s -0.1209 -0.0000 0.6432 0.1800 3.6574 -0.1556 -0.0007 4 C :s 4.0844 0.0000 -0.8048 -2.3056 -2.4283 1.1655 6.9678 5 C :s -0.4525 -0.0000 -2.6784 -4.3269 -6.6643 1.3080 1.1620 6 C :pz 0.1232 0.0000 0.6036 -0.0524 0.1811 1.1328 -0.6476 7 C :pz -1.0935 0.0000 -0.6413 0.7780 -0.1937 0.6279 -5.3535 8 C :pz 7.3197 -0.0000 2.1427 -4.5484 1.2832 -1.7817 26.7473 9 C :pz -0.1997 0.0000 -1.8357 -2.1330 0.3432 1.5531 0.9858 10 C :dxx 0.0091 0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317 11 C :dyy 0.0091 -0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317 12 C :dzz -0.0154 0.0000 -0.0607 -0.0082 -0.0545 0.1442 0.1246 13 C :dxx -0.1009 -1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006 14 C :dyy -0.1009 1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006 15 C :dzz 0.2735 -0.0000 0.3110 -0.0859 0.8197 -0.8948 -0.5285 16 C :dxx 0.2291 0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073 17 C :dyy 0.2291 -0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073 18 C :dzz 1.3264 0.0000 -0.4912 -0.4866 2.3129 1.5433 3.7792 19 C :fxxz -0.0220 -0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983 20 C :fyyz -0.0220 0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983 21 C :fzzz -0.0070 -0.0000 -0.0170 -0.0016 0.0119 0.0102 -0.0690 22 C :fxxz -0.5758 0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065 23 C :fyyz -0.5758 -0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065 24 C :fzzz -0.4051 0.0000 -0.3743 0.2903 -0.0435 0.4390 -2.0814 25 C :g500 0.0042 0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192 26 C :g500 0.0084 0.0000 0.0263 -0.0035 -0.0226 -0.0738 -0.0384 27 C :g500 -0.0065 0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349 28 C :g500 0.0042 -0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192 29 C :g500 -0.0065 -0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349 30 C :g500 0.0041 0.0000 -0.0333 -0.0046 -0.0127 0.0912 0.1038 31 O :s 0.0336 0.0000 0.0051 0.1308 -0.0033 -0.0077 0.0150 32 O :s -0.0179 0.0000 -0.2499 0.1548 0.0220 -0.1818 0.1790 33 O :s -0.0444 -0.0000 -0.1972 -1.7352 0.1645 0.1872 0.5589 34 O :s -0.8447 0.0000 0.1842 -2.1913 0.1422 -0.5829 -0.6499 35 O :s -4.0120 0.0000 3.0538 16.7895 -3.0845 -4.5319 -16.3271 36 O :pz -0.1886 -0.0000 0.4711 0.0017 -0.1694 0.6439 0.4116 37 O :pz 0.0467 0.0000 0.2371 -0.0474 0.0136 -0.7821 -0.9091 38 O :pz 0.2489 -0.0000 -1.2190 -0.0841 -0.0096 3.6951 4.7184 39 O :pz 3.5967 -0.0000 -0.0594 -3.4721 1.5226 -0.2710 4.8139 40 O :dxx -0.0075 0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084 41 O :dyy -0.0075 -0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084 42 O :dzz -0.0227 -0.0000 0.0022 -0.0478 -0.0065 0.0037 -0.0290 43 O :dxx -0.0213 -0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368 44 O :dyy -0.0213 0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368 45 O :dzz 0.0706 -0.0000 -0.0200 -0.1727 0.0460 0.0113 0.1008 46 O :dxx -0.0649 0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340 47 O :dyy -0.0649 -0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340 48 O :dzz -0.5912 -0.0000 0.0194 -1.4416 0.0002 0.1461 -0.2427 49 O :fxxz 0.0070 -0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159 50 O :fyyz 0.0070 0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159 52 O :fxxz 0.0466 -0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728 53 O :fyyz 0.0466 0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728 54 O :fzzz 0.1148 0.0000 0.0824 -0.0437 0.0307 -0.3378 -0.2489 55 O :g500 -0.0002 0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075 56 O :g500 -0.0003 -0.0000 -0.0052 -0.0392 0.0049 0.0040 0.0149 57 O :g500 -0.0080 0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079 58 O :g500 -0.0002 -0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075 59 O :g500 -0.0080 -0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079 60 O :g500 -0.0131 0.0000 0.0016 -0.0130 -0.0051 -0.0026 -0.0222 Orbital 15 10 C :dxx 0.0643 11 C :dyy -0.0643 13 C :dxx -0.3688 14 C :dyy 0.3688 16 C :dxx 0.2668 17 C :dyy -0.2668 22 C :fxxz -0.0803 23 C :fyyz 0.0803 25 C :g500 0.0313 27 C :g500 0.0360 28 C :g500 -0.0313 29 C :g500 -0.0360 40 O :dxx -0.0385 41 O :dyy 0.0385 43 O :dxx 0.1161 44 O :dyy -0.1161 46 O :dxx -0.5211 47 O :dyy 0.5211 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044 2 C :px 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765 3 C :px 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504 4 C :px 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524 5 C :dxz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407 6 C :dxz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646 7 C :dxz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148 8 C :fxxx -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010 9 C :fxyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010 10 C :fxzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006 11 C :fxxx -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523 12 C :fxyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523 13 C :fxzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973 14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763 15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763 16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247 17 O :px -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113 18 O :px 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090 19 O :px -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454 20 O :px -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310 21 O :dxz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581 22 O :dxz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326 23 O :dxz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602 24 O :fxxx -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067 25 O :fxyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067 26 O :fxzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007 27 O :fxxx 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657 28 O :fxyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657 29 O :fxzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852 32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157 Orbital 8 9 10 11 1 C :px -0.0959 0.0000 -0.0287 1.0194 2 C :px 0.0513 -0.0000 0.1540 -2.5336 3 C :px -0.5373 0.0000 -0.4199 11.6718 4 C :px -0.1609 -0.0000 0.5546 -1.3095 5 C :dxz 0.7487 0.0000 0.5870 0.0698 6 C :dxz -4.5548 -0.0000 -3.5965 -0.3652 7 C :dxz 0.6897 0.0000 1.0249 0.0247 8 C :fxxx 0.0080 0.0231 0.0084 -0.0943 9 C :fxyy 0.0080 -0.0694 0.0084 -0.0943 10 C :fxzz -0.0070 -0.0000 -0.0338 -0.1042 11 C :fxxx 0.0717 -0.2140 -0.0877 -1.7007 12 C :fxyy 0.0717 0.6419 -0.0877 -1.7007 13 C :fxzz 0.0598 -0.0000 0.6199 -1.6840 14 C :g500 0.3863 -0.0010 0.2943 0.0320 15 C :g500 0.3863 0.0031 0.2943 0.0320 16 C :g500 0.3800 0.0000 0.3347 0.0212 17 O :px 0.5938 0.0000 -0.3532 0.1090 18 O :px 2.9028 -0.0000 -2.2336 0.5492 19 O :px -10.6312 0.0000 7.9824 -1.9019 20 O :px 1.1203 -0.0000 -1.3515 0.2227 21 O :dxz -0.0176 0.0000 -0.0209 0.0006 22 O :dxz 0.0648 -0.0000 0.0665 0.0264 23 O :dxz -0.6031 -0.0000 -0.0265 -0.1838 24 O :fxxx 0.0476 0.0011 -0.0375 0.0084 25 O :fxyy 0.0476 -0.0032 -0.0375 0.0084 26 O :fxzz 0.0379 -0.0000 -0.0269 0.0012 27 O :fxxx 1.2264 -0.0102 -0.9281 0.2129 28 O :fxyy 1.2264 0.0306 -0.9281 0.2129 29 O :fxzz 1.2544 -0.0000 -1.1076 0.2646 32 O :g500 -0.0005 0.0000 0.0103 -0.0019 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044 2 C :py 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765 3 C :py 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504 4 C :py 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524 5 C :dyz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407 6 C :dyz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646 7 C :dyz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148 8 C :fxxy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010 9 C :fyyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010 10 C :fyzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006 11 C :fxxy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523 12 C :fyyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523 13 C :fyzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973 14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763 15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763 16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247 17 O :py -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113 18 O :py 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090 19 O :py -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454 20 O :py -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310 21 O :dyz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581 22 O :dyz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326 23 O :dyz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602 24 O :fxxy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067 25 O :fyyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067 26 O :fyzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007 27 O :fxxy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657 28 O :fyyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657 29 O :fyzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852 32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157 Orbital 8 9 10 11 1 C :py -0.0959 0.0000 -0.0287 1.0194 2 C :py 0.0513 -0.0000 0.1540 -2.5336 3 C :py -0.5373 0.0000 -0.4199 11.6718 4 C :py -0.1609 -0.0000 0.5546 -1.3095 5 C :dyz 0.7487 -0.0000 0.5870 0.0698 6 C :dyz -4.5548 0.0000 -3.5965 -0.3652 7 C :dyz 0.6897 0.0000 1.0249 0.0247 8 C :fxxy 0.0080 -0.0694 0.0084 -0.0943 9 C :fyyy 0.0080 0.0231 0.0084 -0.0943 10 C :fyzz -0.0070 0.0000 -0.0338 -0.1042 11 C :fxxy 0.0717 0.6419 -0.0877 -1.7007 12 C :fyyy 0.0717 -0.2140 -0.0877 -1.7007 13 C :fyzz 0.0598 -0.0000 0.6199 -1.6840 14 C :g500 0.3863 0.0031 0.2943 0.0320 15 C :g500 0.3863 -0.0010 0.2943 0.0320 16 C :g500 0.3800 -0.0000 0.3347 0.0212 17 O :py 0.5938 0.0000 -0.3532 0.1090 18 O :py 2.9028 -0.0000 -2.2336 0.5492 19 O :py -10.6312 0.0000 7.9824 -1.9019 20 O :py 1.1203 -0.0000 -1.3515 0.2227 21 O :dyz -0.0176 0.0000 -0.0209 0.0006 22 O :dyz 0.0648 -0.0000 0.0665 0.0264 23 O :dyz -0.6031 -0.0000 -0.0265 -0.1838 24 O :fxxy 0.0476 -0.0032 -0.0375 0.0084 25 O :fyyy 0.0476 0.0011 -0.0375 0.0084 26 O :fyzz 0.0379 -0.0000 -0.0269 0.0012 27 O :fxxy 1.2264 0.0306 -0.9281 0.2129 28 O :fyyy 1.2264 -0.0102 -0.9281 0.2129 29 O :fyzz 1.2544 -0.0000 -1.1076 0.2646 32 O :g500 -0.0005 0.0000 0.0103 -0.0019 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4053 -0.1287 -1.1569 0.0594 1.5003 -2.2367 0.0781 2 C :dxy 2.0973 0.7375 6.9680 -0.3534 -6.5966 10.3653 -0.2941 3 C :dxy -1.2980 -0.5337 -1.1867 0.3025 0.6024 -0.8959 0.2648 4 C :fxyz 0.0009 -0.0184 0.0040 -0.1128 -0.0552 -0.0657 0.0164 5 C :fxyz -0.0156 0.1606 0.0099 1.1757 0.3392 0.3325 0.3320 6 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354 7 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354 8 C :g500 -0.1958 -0.0720 -0.5985 0.0387 0.6416 -1.1636 0.0685 9 O :dxy -0.0080 0.0770 -0.0117 -0.0151 0.0141 -0.0010 0.0252 10 O :dxy 0.0088 -0.2322 0.0605 0.0423 -0.3737 -0.2040 0.8691 11 O :dxy -0.0434 1.0421 -0.1009 -0.7323 0.0593 -0.0265 -0.9485 12 O :fxyz 0.0018 -0.0013 0.0022 -0.0044 -0.0570 -0.0460 -0.0435 13 O :fxyz 0.0004 0.0013 -0.0354 -0.0003 0.7236 0.6598 0.5472 14 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398 15 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398 16 O :g500 -0.0021 0.0144 -0.0009 -0.0082 0.0019 -0.0050 0.0445 Orbital 8 9 10 1 C :dxy -0.0000 0.3198 -0.0431 2 C :dxy 0.0000 -1.6336 0.2087 3 C :dxy -0.0000 0.0098 0.0845 4 C :fxyz 0.0000 -0.2307 -1.1605 5 C :fxyz -0.0000 -0.3180 0.7358 6 C :g500 -0.2886 0.2691 -0.0522 7 C :g500 0.2886 0.2691 -0.0522 8 C :g500 0.0000 -0.5420 0.2048 9 O :dxy -0.0000 0.0514 0.0323 10 O :dxy 0.0000 -0.0121 -0.0707 11 O :dxy -0.0000 0.3222 -0.3092 12 O :fxyz 0.0000 0.0517 0.0006 13 O :fxyz 0.0000 -0.7181 0.1828 14 O :g500 -0.0041 0.0307 0.0213 15 O :g500 0.0041 0.0307 0.0213 16 O :g500 0.0000 -0.0384 -0.0409 Total CPU time used in SIRIUS : 2.58 seconds Total wall time used in SIRIUS : 0.93 seconds Date and time (Linux) : Wed Jan 22 15:33:31 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6656 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4207 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 : -113.1439970280523966 Iter. 1: Coupled cluster CC2 energy : -113.1426106192008518 Iter. 2: Coupled cluster CC2 energy : -113.1543516234035707 Iter. 3: Coupled cluster CC2 energy : -113.1602181446678941 Iter. 4: Coupled cluster CC2 energy : -113.1599653175057796 Iter. 5: Coupled cluster CC2 energy : -113.1598666429358104 Iter. 6: Coupled cluster CC2 energy : -113.1598948250863259 Iter. 7: Coupled cluster CC2 energy : -113.1598958160735862 Iter. 8: Coupled cluster CC2 energy : -113.1598936810182749 Iter. 9: Coupled cluster CC2 energy : -113.1598936461044929 Iter. 10: Coupled cluster CC2 energy : -113.1598936854423272 Iter. 11: Coupled cluster CC2 energy : -113.1598936832036344 CC2 energy converged to within 0.10D-07 is -113.159893683204 Final 2-norm of the CC vector function: 1.15204145D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7369348118 Total MP2 energy: -113.1439970281 Total CC2 energy: -113.1598936832 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3062487147 8.3334514408 2 0.4001332885 10.8881806493 3 0.4868877232 13.2488889044 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.853644968455271 @@ 1 2 -112.759760394676064 @@ 1 3 -112.673005959956384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2389 % Double Excitation Contribution : 4.7611 % ||T1||/||T2|| : 4.4725 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 | | -0.660602 | | 3 3 | 1 1 | 197 | | 0.660602 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.082640 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.050248 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.082640 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.050248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2431 % Double Excitation Contribution : 7.7569 % ||T1||/||T2|| : 3.4485 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 | | 0.275403 | | 2 2 | 1 1 | 166 | | 0.601544 | | 3 3 | 1 1 | 197 | | 0.601544 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.088891 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.147058 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.088891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9149 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6739 % Double Excitation Contribution : 5.3261 % ||T1||/||T2|| : 4.2161 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 | | 0.805936 | | 1 1 | 2 3 | 112 | | 0.438573 | | 2 2 | 1 1 | 166 | | -0.196069 | | 3 3 | 1 1 | 197 | | -0.196069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.049916 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.071382 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.071382 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.051552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046156 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421553058 6.5893810647 2 0.2705098185 7.3609466051 3 0.4451661257 12.1135864843 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.917738377399445 @@ 1 2 -112.889383864654278 @@ 1 3 -112.714727557480629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7747 % Double Excitation Contribution (+/-): 0.6654 % / 0.5598 % ||T1||/||T2|| : 8.9786 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 | | 0.664833 | | 3 3 | 1 1 | 197 | | 0.664833 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.055691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5828 % Double Excitation Contribution (+/-): 0.2885 % / 1.1287 % ||T1||/||T2|| : 8.3404 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 | | 0.668117 | | 3 3 | 1 1 | 197 | | -0.668117 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.065235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4505 % Double Excitation Contribution (+/-): 0.5115 % / 1.0380 % ||T1||/||T2|| : 7.9710 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 | | 0.955507 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.029955 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.038214 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.029955 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.038214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024896 ******************************************************************************* -------------------------- 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 0.2731620878 7.4331185222 2 0.4720096698 12.8440364758 3 0.5111425212 13.9088955313 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.886731595422859 @@ 2 2 -112.687884013400350 @@ 2 3 -112.648751161972058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2507 % Double Excitation Contribution : 4.7493 % ||T1||/||T2|| : 4.4784 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 | | 0.924543 | | 2 1 | 2 3 | 64 | | 0.229567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.080565 | | 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.053619 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.097160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8978 % Double Excitation Contribution : 9.1022 % ||T1||/||T2|| : 3.1601 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 | | 0.888919 | | 2 1 | 2 2 | 33 | | 0.193586 | | 2 1 | 1 3 | 63 | | 0.197257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.060375 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060643 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.114118 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.144346 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.064019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0565 % Double Excitation Contribution : 5.9435 % ||T1||/||T2|| : 3.9781 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 | | 0.942858 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.124833 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | -0.067267 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.103182 | | 4 1 3 1 | 6 20 1 3 | 154 130 | 21310 | -0.055350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048759 ******************************************************************************* -------------------------- 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 0.2046974662 5.5701013984 2 0.4017702845 10.9327255759 3 0.4972327332 13.5303909462 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.955196217046350 @@ 2 2 -112.758123398694991 @@ 2 3 -112.662660949955296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0769 % Double Excitation Contribution (+/-): 0.2632 % / 0.6599 % ||T1||/||T2|| : 10.3603 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 | | 0.941322 | | 2 1 | 2 3 | 64 | | 0.286713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.023540 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031044 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.023525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6530 % Double Excitation Contribution (+/-): 0.6619 % / 1.6851 % ||T1||/||T2|| : 6.4504 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 | | 0.931713 | | 2 1 | 2 2 | 33 | | 0.283759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.036672 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039915 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.035114 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.047600 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.035896 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.039781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1953 % Double Excitation Contribution (+/-): 0.5376 % / 1.2671 % ||T1||/||T2|| : 7.3764 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 | | 0.927261 | | 1 2 | 2 1 | 95 | | 0.208938 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.054406 | | 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | 0.028147 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.042331 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.048598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026868 ******************************************************************************* -------------------------- 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 0.2731620878 7.4331185222 2 0.4720096698 12.8440364758 3 0.5111425212 13.9088955313 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.886731595422859 @@ 3 2 -112.687884013400350 @@ 3 3 -112.648751161972058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2507 % Double Excitation Contribution : 4.7493 % ||T1||/||T2|| : 4.4784 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 | | 0.924543 | | 3 1 | 2 3 | 64 | | 0.229567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.097160 | | 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.053619 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.080565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8978 % Double Excitation Contribution : 9.1022 % ||T1||/||T2|| : 3.1601 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 | | 0.888919 | | 3 1 | 2 2 | 33 | | 0.193586 | | 3 1 | 1 3 | 63 | | 0.197257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.064019 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060643 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.144346 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.060375 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.114118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0565 % Double Excitation Contribution : 5.9435 % ||T1||/||T2|| : 3.9781 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 | | 0.942858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.124833 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | -0.067267 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.103182 | | 1 1 3 1 | 38 42 1 3 | 147 152 | 24911 | -0.055350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048759 ******************************************************************************* -------------------------- 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 0.2046974662 5.5701013984 2 0.4017702845 10.9327255759 3 0.4972327332 13.5303909462 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.955196217046350 @@ 3 2 -112.758123398695005 @@ 3 3 -112.662660949955310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0769 % Double Excitation Contribution (+/-): 0.2632 % / 0.6599 % ||T1||/||T2|| : 10.3603 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 | | 0.941322 | | 3 1 | 2 3 | 64 | | 0.286713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.023525 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.031044 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.023540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6530 % Double Excitation Contribution (+/-): 0.6619 % / 1.6851 % ||T1||/||T2|| : 6.4504 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 | | 0.931713 | | 3 1 | 2 2 | 33 | | 0.283759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039781 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.035896 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.039915 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.047600 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.035114 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.036672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1953 % Double Excitation Contribution (+/-): 0.5376 % / 1.2671 % ||T1||/||T2|| : 7.3764 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 | | 0.927261 | | 1 3 | 2 1 | 111 | | 0.208938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.054406 | | 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | 0.028147 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.048598 | | 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.042331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026868 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2950068864 8.0275457315 2 0.3062490636 8.3334609340 3 0.5875496459 15.9880391560 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.864886796763585 @@ 4 2 -112.853644619589005 @@ 4 3 -112.572344037339747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7196 % Double Excitation Contribution : 5.2804 % ||T1||/||T2|| : 4.2353 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 | | -0.657604 | | 3 2 | 1 1 | 49 | | 0.657618 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.073615 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.073613 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.073614 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.073613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.194648 Printed all double excitations greater than 0.045958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8159 % Double Excitation Contribution : 6.1841 % ||T1||/||T2|| : 3.8949 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 | | 0.655646 | | 3 2 | 1 1 | 49 | | 0.655652 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.085390 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.078659 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.078661 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.193717 Printed all double excitations greater than 0.049736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7998 % Double Excitation Contribution : 7.2002 % ||T1||/||T2|| : 3.5900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.648560 | | 3 2 | 2 1 | 50 | | 0.648552 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.096306 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.089738 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.089737 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.096305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053667 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2705086123 7.3609137815 2 0.2938439816 7.9959014810 3 0.5870436865 15.9742713015 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.889385070898740 @@ 4 2 -112.866049701606954 @@ 4 3 -112.572849996700882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5827 % Double Excitation Contribution (+/-): 0.2885 % / 1.1288 % ||T1||/||T2|| : 8.3400 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 | | 0.668123 | | 3 2 | 1 1 | 49 | | 0.668114 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.034317 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030918 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030918 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.034317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2564 % Double Excitation Contribution (+/-): 0.3238 % / 1.4197 % ||T1||/||T2|| : 7.5069 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 | | -0.670002 | | 3 2 | 1 1 | 49 | | 0.670007 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040862 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.034005 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034006 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.040861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6445 % Double Excitation Contribution (+/-): 0.6308 % / 1.7247 % ||T1||/||T2|| : 6.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.665982 | | 3 2 | 2 1 | 50 | | 0.665980 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.047776 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.034290 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.044390 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.034290 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.044389 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.047775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030695 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 : -113.1598936832036344 Iter. 1: Coupled cluster CCSD energy : -113.1174461773426003 Iter. 2: Coupled cluster CCSD energy : -113.1311226429228896 Iter. 3: Coupled cluster CCSD energy : -113.1354500078891334 Iter. 4: Coupled cluster CCSD energy : -113.1356781669965557 Iter. 5: Coupled cluster CCSD energy : -113.1356823623865182 Iter. 6: Coupled cluster CCSD energy : -113.1356001570042906 Iter. 7: Coupled cluster CCSD energy : -113.1355687180910792 Iter. 8: Coupled cluster CCSD energy : -113.1355657057583528 Iter. 9: Coupled cluster CCSD energy : -113.1355631672322488 Iter. 10: Coupled cluster CCSD energy : -113.1355635580926702 Iter. 11: Coupled cluster CCSD energy : -113.1355631046238841 Iter. 12: Coupled cluster CCSD energy : -113.1355630783740907 Iter. 13: Coupled cluster CCSD energy : -113.1355630669075509 Iter. 14: Coupled cluster CCSD energy : -113.1355630695503720 CCSD energy converged to within 0.10D-07 is -113.135563069550 Final 2-norm of the CC vector function: 8.97047620D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7369348118 Total RSTAR energy: -113.1598936832 Total CCSD energy: -113.1355630696 +--------------------------------------------+ ! 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 0.2820780313 7.6757336881 2 0.4202563959 11.4357582554 3 0.4961522378 13.5009891688 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.853485038207850 @@ 1 2 -112.715306673654666 @@ 1 3 -112.639410831773134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2234 % Double Excitation Contribution : 6.7766 % ||T1||/||T2|| : 3.7090 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 | | -0.652029 | | 3 3 | 1 1 | 197 | | 0.652029 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.101625 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.063907 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.101625 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.063907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4541 % Double Excitation Contribution : 7.5459 % ||T1||/||T2|| : 3.5003 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 | | 0.334525 | | 1 1 | 5 3 | 115 | | 0.214264 | | 2 2 | 1 1 | 166 | | 0.582898 | | 3 3 | 1 1 | 197 | | 0.582898 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.091077 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.097246 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.091077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.192306 Printed all double excitations greater than 0.054940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1663 % Double Excitation Contribution : 6.8337 % ||T1||/||T2|| : 3.6923 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 | | 0.758288 | | 1 1 | 2 3 | 112 | | 0.435903 | | 2 2 | 1 1 | 166 | | -0.259394 | | 3 3 | 1 1 | 197 | | -0.259394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.053275 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.059542 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.059542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.193045 Printed all double excitations greater than 0.052283 -------------------------- 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 0.2220822764 6.0431661488 2 0.2522370985 6.8637205981 3 0.4504705204 12.2579264052 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.913480793171175 @@ 1 2 -112.883325971092617 @@ 1 3 -112.685092549175693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7837 % Double Excitation Contribution (+/-): 0.5705 % / 0.6457 % ||T1||/||T2|| : 9.0120 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 | | 0.664208 | | 3 3 | 1 1 | 197 | | 0.664208 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.050393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4969 % Double Excitation Contribution (+/-): 0.1972 % / 1.3058 % ||T1||/||T2|| : 8.0950 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 | | 0.667119 | | 3 3 | 1 1 | 197 | | -0.667119 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.068586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2437 % Double Excitation Contribution (+/-): 0.3340 % / 1.4223 % ||T1||/||T2|| : 7.4791 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 | | 0.946281 | | 1 1 | 5 3 | 115 | | 0.215275 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.033323 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.026524 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026675 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.033323 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.026524 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026505 ******************************************************************************* -------------------------- 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 0.2703967254 7.3578691832 2 0.4620401902 12.5727531352 3 0.5071966882 13.8015239517 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.865166344179116 @@ 2 2 -112.673522879378723 @@ 2 3 -112.628366381384069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6775 % Double Excitation Contribution : 5.3225 % ||T1||/||T2|| : 4.2176 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 | | 0.922600 | | 2 1 | 2 3 | 64 | | 0.235945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067085 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.048222 | | 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.053128 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.099518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3463 % Double Excitation Contribution : 19.6537 % ||T1||/||T2|| : 2.0219 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 | | 0.838030 | | 2 1 | 2 2 | 33 | | 0.179924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.145602 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.293660 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.154434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.179272 Printed all double excitations greater than 0.088665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5100 % Double Excitation Contribution : 6.4900 % ||T1||/||T2|| : 3.7958 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 | | 0.934249 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.125116 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | -0.072623 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.076960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.193401 Printed all double excitations greater than 0.050951 ******************************************************************************* -------------------------- 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 0.1988518956 5.4110353319 2 0.4008878690 10.9087138294 3 0.4905164228 13.3476308423 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.936711173957107 @@ 2 2 -112.734675200514602 @@ 2 3 -112.645046646741505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9047 % Double Excitation Contribution (+/-): 0.1937 % / 0.9016 % ||T1||/||T2|| : 9.5028 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 | | 0.937462 | | 2 1 | 2 3 | 64 | | 0.293968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031548 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.025236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4063 % Double Excitation Contribution (+/-): 0.3781 % / 2.2156 % ||T1||/||T2|| : 6.1282 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 | | 0.927277 | | 2 1 | 2 2 | 33 | | 0.279955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.032211 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.070305 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.039484 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.051432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3037 % Double Excitation Contribution (+/-): 0.2982 % / 1.3981 % ||T1||/||T2|| : 7.6126 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 | | 0.914052 | | 1 2 | 2 1 | 95 | | 0.288279 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.055471 | | 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | 0.029650 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.037815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026048 ******************************************************************************* -------------------------- 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 0.2703967254 7.3578691832 2 0.4620401902 12.5727531352 3 0.5071966882 13.8015239517 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.865166344179102 @@ 3 2 -112.673522879378709 @@ 3 3 -112.628366381384055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6775 % Double Excitation Contribution : 5.3225 % ||T1||/||T2|| : 4.2176 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 | | 0.922600 | | 3 1 | 2 3 | 64 | | 0.235945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099518 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.048222 | | 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.053128 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.067085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3463 % Double Excitation Contribution : 19.6537 % ||T1||/||T2|| : 2.0219 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 | | 0.838030 | | 3 1 | 2 2 | 33 | | 0.179924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.293660 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.145602 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.154434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.179272 Printed all double excitations greater than 0.088665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5100 % Double Excitation Contribution : 6.4900 % ||T1||/||T2|| : 3.7958 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 | | 0.934249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.125116 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | -0.072623 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.076960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.193401 Printed all double excitations greater than 0.050951 ******************************************************************************* -------------------------- 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 0.1988518956 5.4110353319 2 0.4008878690 10.9087138294 3 0.4905164228 13.3476308423 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.936711173957093 @@ 3 2 -112.734675200514602 @@ 3 3 -112.645046646741491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9047 % Double Excitation Contribution (+/-): 0.1937 % / 0.9016 % ||T1||/||T2|| : 9.5028 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 | | 0.937462 | | 3 1 | 2 3 | 64 | | 0.293968 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.031548 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.025236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4063 % Double Excitation Contribution (+/-): 0.3781 % / 2.2156 % ||T1||/||T2|| : 6.1282 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 | | 0.927277 | | 3 1 | 2 2 | 33 | | 0.279955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039484 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.070305 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.032211 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.051432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3037 % Double Excitation Contribution (+/-): 0.2982 % / 1.3981 % ||T1||/||T2|| : 7.6126 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 | | 0.914052 | | 1 3 | 2 1 | 111 | | 0.288279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.055471 | | 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | 0.029650 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.037815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026048 ******************************************************************************* -------------------------- 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 0.2775964338 7.5537832162 2 0.2820774380 7.6757175416 3 0.5869248645 15.9710379892 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.857966635721425 @@ 4 2 -112.853485631579318 @@ 4 3 -112.548638205089503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6074 % Double Excitation Contribution : 6.3926 % ||T1||/||T2|| : 3.8266 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 | | -0.652802 | | 3 2 | 1 1 | 49 | | 0.652802 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.083985 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.083985 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.083985 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.083985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.193502 Printed all double excitations greater than 0.050567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0869 % Double Excitation Contribution : 8.9131 % ||T1||/||T2|| : 3.1968 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 | | 0.644519 | | 3 2 | 1 1 | 49 | | 0.644519 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.106023 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.094892 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.094892 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.106023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5358 % Double Excitation Contribution : 7.4642 % ||T1||/||T2|| : 3.5210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.645853 | | 3 2 | 2 1 | 50 | | 0.645846 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.090588 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.069873 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.069874 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.090589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.192391 Printed all double excitations greater than 0.054641 ******************************************************************************* -------------------------- 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 0.2522375269 6.8637322553 2 0.2713055087 7.3825984347 3 0.5852662327 15.9259043232 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.883325542699509 @@ 4 2 -112.864257560879736 @@ 4 3 -112.550296836846712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4969 % Double Excitation Contribution (+/-): 0.1972 % / 1.3059 % ||T1||/||T2|| : 8.0950 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 | | 0.667117 | | 3 2 | 1 1 | 49 | | 0.667117 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038821 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.029766 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.029766 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8043 % Double Excitation Contribution (+/-): 0.2079 % / 1.9878 % ||T1||/||T2|| : 6.6742 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 | | -0.667459 | | 3 2 | 1 1 | 49 | | 0.667459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.029997 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.050075 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.034966 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034966 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.050075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7818 % Double Excitation Contribution (+/-): 0.3162 % / 1.9021 % ||T1||/||T2|| : 6.6394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.665404 | | 3 2 | 2 1 | 50 | | 0.665402 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.045206 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.037417 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.037417 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.045206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029787 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 : -113.1355630695503720 Iter. 1: Coupled cluster CC3 energy : -113.1652641715565153 Iter. 2: Coupled cluster CC3 energy : -113.1622332959461374 Iter. 3: Coupled cluster CC3 energy : -113.1631405104566568 Iter. 4: Coupled cluster CC3 energy : -113.1635817958569703 Iter. 5: Coupled cluster CC3 energy : -113.1635556499193029 Iter. 6: Coupled cluster CC3 energy : -113.1635709662016751 Iter. 7: Coupled cluster CC3 energy : -113.1635750458611511 Iter. 8: Coupled cluster CC3 energy : -113.1635746678551016 Iter. 9: Coupled cluster CC3 energy : -113.1635746751499312 CC3 energy converged to within 0.10D-07 is -113.163574675150 Final 2-norm of the CC vector function: 3.48679431D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7369348118 Total RSTAR energy: -113.1355630696 Total CC3 energy: -113.1635746751 +--------------------------------------------+ ! 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= 0.496152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2840709574 7.7299639660 2 0.4136411947 11.2557494727 3 0.4825375350 13.1305142601 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.879503717703898 @@ 1 2 -112.749933480498740 @@ 1 3 -112.681037140170133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0790 % Double Excitation Contribution : 8.9210 % ||T1||/||T2|| : 3.1952 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 | | -0.645150 | | 3 3 | 1 1 | 197 | | 0.645150 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.122342 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.080143 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.122342 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.080143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.190871 Printed all double excitations greater than 0.059736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8535 % Double Excitation Contribution : 12.1465 % ||T1||/||T2|| : 2.6894 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 | | 0.387207 | | 1 1 | 5 3 | 115 | | 0.204530 | | 2 2 | 1 1 | 166 | | 0.548788 | | 3 3 | 1 1 | 197 | | 0.548788 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.120082 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.140022 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120082 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.075964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.187460 Printed all double excitations greater than 0.069704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3697 % Double Excitation Contribution : 9.6303 % ||T1||/||T2|| : 3.0633 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 | | 0.697935 | | 1 1 | 2 3 | 112 | | 0.524571 | | 2 2 | 1 1 | 166 | | -0.236742 | | 3 3 | 1 1 | 197 | | -0.236742 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.065769 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.065769 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.062886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190126 Printed all double excitations greater than 0.062065 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= 0.482538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284120 7.731302 2 0.413629 11.255418 3 0.482633 13.133112 Converged root to diff. -0.000095 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.680941681907100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0983 % Double Excitation Contribution : 8.9017 % ||T1||/||T2|| : 3.1990 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 | | -0.645219 | | 3 3 | 1 1 | 197 | | 0.645219 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.122144 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.079993 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.122144 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.079993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.190891 Printed all double excitations greater than 0.059671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9103 % Double Excitation Contribution : 12.0897 % ||T1||/||T2|| : 2.6966 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 | | 0.386260 | | 1 1 | 5 3 | 115 | | 0.204517 | | 2 2 | 1 1 | 166 | | 0.549392 | | 3 3 | 1 1 | 197 | | 0.549392 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.119763 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.139366 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.119763 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.075883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.187521 Printed all double excitations greater than 0.069541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3983 % Double Excitation Contribution : 9.6017 % ||T1||/||T2|| : 3.0684 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 | | 0.698408 | | 1 1 | 2 3 | 112 | | 0.524533 | | 2 2 | 1 1 | 166 | | -0.236446 | | 3 3 | 1 1 | 197 | | -0.236446 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.065697 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.065697 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.062430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.190156 Printed all double excitations greater than 0.061973 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= 0.413629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284368 7.738049 2 0.413591 11.254396 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.749983223456397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1998 % Double Excitation Contribution : 8.8002 % ||T1||/||T2|| : 3.2192 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 | | -0.645579 | | 3 3 | 1 1 | 197 | | 0.645579 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.121075 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.079231 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.121075 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.079231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.190997 Printed all double excitations greater than 0.059330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1819 % Double Excitation Contribution : 11.8181 % ||T1||/||T2|| : 2.7316 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 | | 0.381166 | | 1 1 | 5 3 | 115 | | 0.204683 | | 2 2 | 1 1 | 166 | | 0.552401 | | 3 3 | 1 1 | 197 | | 0.552401 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.118294 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.136424 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.118294 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.075454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.187810 Printed all double excitations greater than 0.068755 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284804 7.749907 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284803 7.749891 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.878771421198053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3664 % Double Excitation Contribution : 8.6336 % ||T1||/||T2|| : 3.2531 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 | | -0.646170 | | 3 3 | 1 1 | 197 | | 0.646170 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.119334 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.077976 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.119334 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.077976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058766 -------------------------- 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= 0.450471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2300397425 6.2596998170 2 0.2578080616 7.0153142172 3 0.4376359892 11.9086810473 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.933534932638253 @@ 1 2 -112.905766613527774 @@ 1 3 -112.725938685911274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3136 % Double Excitation Contribution (+/-): 0.9238 % / 0.7626 % ||T1||/||T2|| : 7.6352 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 | | 0.663495 | | 3 3 | 1 1 | 197 | | 0.663495 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.069179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8745 % Double Excitation Contribution (+/-): 0.2294 % / 1.8962 % ||T1||/||T2|| : 6.7858 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 | | 0.665716 | | 3 3 | 1 1 | 197 | | -0.665716 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.090089 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.030056 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.030056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.029159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6471 % Double Excitation Contribution (+/-): 0.4272 % / 1.9257 % ||T1||/||T2|| : 6.4422 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 | | 0.943863 | | 1 1 | 5 3 | 115 | | 0.209028 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039144 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.031998 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.032741 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039144 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.031998 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.032741 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.032690 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.032690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030678 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= 0.437636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230026 6.259318 2 0.257817 7.015546 3 0.437745 11.911643 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= 0.437745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230026 6.259330 2 0.257817 7.015556 3 0.437744 11.911626 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.725830453892186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3182 % Double Excitation Contribution (+/-): 0.9197 % / 0.7621 % ||T1||/||T2|| : 7.6459 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 | | 0.663505 | | 3 3 | 1 1 | 197 | | 0.663505 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.068966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8803 % Double Excitation Contribution (+/-): 0.2292 % / 1.8905 % ||T1||/||T2|| : 6.7953 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 | | 0.665730 | | 3 3 | 1 1 | 197 | | -0.665730 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.089874 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.029982 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.029982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6497 % Double Excitation Contribution (+/-): 0.4266 % / 1.9237 % ||T1||/||T2|| : 6.4458 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 | | 0.943883 | | 1 1 | 5 3 | 115 | | 0.209038 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039103 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.031997 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.032719 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039103 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.031997 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.032719 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.032669 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.032669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030661 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= 0.257817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229902 6.255948 2 0.257979 7.019975 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= 0.257979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229902 6.255963 2 0.257980 7.019987 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 -112.905594905781612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3760 % Double Excitation Contribution (+/-): 0.8680 % / 0.7560 % ||T1||/||T2|| : 7.7831 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 | | 0.663679 | | 3 3 | 1 1 | 197 | | 0.663679 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9549 % Double Excitation Contribution (+/-): 0.2274 % / 1.8178 % ||T1||/||T2|| : 6.9207 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 | | 0.665976 | | 3 3 | 1 1 | 197 | | -0.665976 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.087102 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.028974 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.028974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028602 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229889 6.255592 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.933685897902677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3836 % Double Excitation Contribution (+/-): 0.8614 % / 0.7550 % ||T1||/||T2|| : 7.8016 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 | | 0.663701 | | 3 3 | 1 1 | 197 | | 0.663701 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.065891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 ******************************************************************************* -------------------------- 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= 0.507197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666429449 7.2557236198 2 0.4366828646 11.8827452063 3 0.5076577592 13.8140703335 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.896931730275824 @@ 2 2 -112.726891810557063 @@ 2 3 -112.655916915921708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8071 % Double Excitation Contribution : 7.1929 % ||T1||/||T2|| : 3.5920 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 | | 0.919235 | | 2 1 | 2 3 | 64 | | 0.219689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.088580 | | 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058745 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.124827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192673 Printed all double excitations greater than 0.053639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6370 % Double Excitation Contribution : 38.3630 % ||T1||/||T2|| : 1.2675 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 | | 0.735157 | | 2 1 | 2 2 | 33 | | 0.162923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.215439 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.421064 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.242976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.157018 Printed all double excitations greater than 0.123876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2144 % Double Excitation Contribution : 8.7856 % ||T1||/||T2|| : 3.2222 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 | | 0.916680 | | 1 2 | 2 1 | 95 | | 0.193124 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.153208 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | -0.079896 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.097237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059281 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= 0.507658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266641 7.255658 2 0.436675 11.882533 3 0.507658 13.814072 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.655916859709663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8070 % Double Excitation Contribution : 7.1930 % ||T1||/||T2|| : 3.5920 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 | | 0.919236 | | 2 1 | 2 3 | 64 | | 0.219688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.088580 | | 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058745 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.124827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192673 Printed all double excitations greater than 0.053639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6371 % Double Excitation Contribution : 38.3629 % ||T1||/||T2|| : 1.2676 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 | | 0.735159 | | 2 1 | 2 2 | 33 | | 0.162924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.215438 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.421063 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.242976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.157019 Printed all double excitations greater than 0.123876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2145 % Double Excitation Contribution : 8.7855 % ||T1||/||T2|| : 3.2222 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 | | 0.916680 | | 1 2 | 2 1 | 95 | | 0.193125 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.153208 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | -0.079896 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.097237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191013 Printed all double excitations greater than 0.059281 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= 0.436675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267041 7.266559 2 0.437809 11.913380 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= 0.437809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267035 7.266403 2 0.437789 11.912855 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.725785294066995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8784 % Double Excitation Contribution : 7.1216 % ||T1||/||T2|| : 3.6113 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 | | 0.919353 | | 2 1 | 2 3 | 64 | | 0.220208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.087580 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053385 | | 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058630 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.123805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.2505 % Double Excitation Contribution : 37.7495 % ||T1||/||T2|| : 1.2842 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 | | 0.738770 | | 2 1 | 2 2 | 33 | | 0.163255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.212694 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.417703 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.241349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.157798 Printed all double excitations greater than 0.122881 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267917 7.290387 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267913 7.290286 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.895661571897065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0299 % Double Excitation Contribution : 6.9701 % ||T1||/||T2|| : 3.6534 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 | | 0.919612 | | 2 1 | 2 3 | 64 | | 0.221316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.085515 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053072 | | 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058365 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.121632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052802 ******************************************************************************* -------------------------- 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= 0.490516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1956733705 5.3245432652 2 0.3930932176 10.6966105753 3 0.4682165823 12.7408213136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.967901304618763 @@ 2 2 -112.770481457516681 @@ 2 3 -112.695358092881236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4602 % Double Excitation Contribution (+/-): 0.2728 % / 1.2671 % ||T1||/||T2|| : 7.9964 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 | | 0.938456 | | 2 1 | 2 3 | 64 | | 0.281738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.025640 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040427 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.030224 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6720 % Double Excitation Contribution (+/-): 0.9850 % / 5.3430 % ||T1||/||T2|| : 3.8474 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 | | 0.906475 | | 2 1 | 2 2 | 33 | | 0.271908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.068197 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.123301 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.062896 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.107701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193569 Printed all double excitations greater than 0.050311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5107 % Double Excitation Contribution (+/-): 12.3682 % / 65.1211 % ||T1||/||T2|| : 0.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.140135 | | 1 2 | 4 1 | 97 | | -0.097165 | | 2 1 | 1 2 | 32 | | -0.328783 | | 2 1 | 1 3 | 63 | | -0.157858 | | 2 1 | 2 3 | 64 | | 0.152773 | | 4 3 | 1 1 | 149 | | 0.097165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.304006 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.435845 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.551294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8838 Printed all single excitations greater than 0.094891 Printed all double excitations greater than 0.176056 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= 0.468217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195818 5.328475 2 0.393257 10.701059 3 0.468847 12.757983 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= 0.468847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195815 5.328396 2 0.393260 10.701150 3 0.468831 12.757554 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.694743180074724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4646 % Double Excitation Contribution (+/-): 0.2720 % / 1.2635 % ||T1||/||T2|| : 8.0080 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 | | 0.938461 | | 2 1 | 2 3 | 64 | | 0.281860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.025557 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040332 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.030177 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7429 % Double Excitation Contribution (+/-): 0.9698 % / 5.2873 % ||T1||/||T2|| : 3.8706 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 | | 0.906941 | | 2 1 | 2 2 | 33 | | 0.272022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.067524 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.122537 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.062454 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.107024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193642 Printed all double excitations greater than 0.050028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5123 % Double Excitation Contribution (+/-): 12.3648 % / 65.1229 % ||T1||/||T2|| : 0.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.142013 | | 1 2 | 4 1 | 97 | | -0.097387 | | 2 1 | 1 2 | 32 | | -0.326455 | | 2 1 | 1 3 | 63 | | -0.158167 | | 2 1 | 2 3 | 64 | | 0.154303 | | 4 3 | 1 1 | 149 | | 0.097387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.303952 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.435539 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.551350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8835 Printed all single excitations greater than 0.094894 Printed all double excitations greater than 0.176054 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= 0.393260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196281 5.341079 2 0.393779 10.715259 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= 0.393779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196279 5.341020 2 0.393782 10.715342 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.769793073072748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.2695 % / 1.2515 % ||T1||/||T2|| : 8.0465 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 | | 0.938473 | | 2 1 | 2 3 | 64 | | 0.282276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.025277 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040012 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.029987 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9672 % Double Excitation Contribution (+/-): 0.9235 % / 5.1093 % ||T1||/||T2|| : 3.9467 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 | | 0.908426 | | 2 1 | 2 2 | 33 | | 0.272344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.065423 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.120066 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.061079 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.104738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193873 Printed all double excitations greater than 0.049123 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197363 5.370526 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197360 5.370426 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.966215127468132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5126 % Double Excitation Contribution (+/-): 0.2639 % / 1.2235 % ||T1||/||T2|| : 8.1384 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 | | 0.938489 | | 2 1 | 2 3 | 64 | | 0.283240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024657 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039287 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.029535 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.035427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024392 ******************************************************************************* -------------------------- 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= 0.507197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666429449 7.2557236198 2 0.4366828646 11.8827452063 3 0.5076577592 13.8140703335 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.896931730275824 @@ 3 2 -112.726891810557063 @@ 3 3 -112.655916915921736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8071 % Double Excitation Contribution : 7.1929 % ||T1||/||T2|| : 3.5920 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 | | 0.919235 | | 3 1 | 2 3 | 64 | | 0.219689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.124827 | | 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058745 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.088580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192673 Printed all double excitations greater than 0.053639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6370 % Double Excitation Contribution : 38.3630 % ||T1||/||T2|| : 1.2675 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 | | 0.735157 | | 3 1 | 2 2 | 33 | | 0.162923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.421064 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.215439 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.242976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.157018 Printed all double excitations greater than 0.123876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2144 % Double Excitation Contribution : 8.7856 % ||T1||/||T2|| : 3.2222 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 | | 0.916680 | | 1 3 | 2 1 | 111 | | 0.193124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.153208 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | -0.079896 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.097237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059281 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= 0.507658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266641 7.255658 2 0.436675 11.882533 3 0.507658 13.814072 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.655916859709677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8070 % Double Excitation Contribution : 7.1930 % ||T1||/||T2|| : 3.5920 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 | | 0.919236 | | 3 1 | 2 3 | 64 | | 0.219688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.124827 | | 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058745 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.088580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192673 Printed all double excitations greater than 0.053639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6371 % Double Excitation Contribution : 38.3629 % ||T1||/||T2|| : 1.2676 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 | | 0.735159 | | 3 1 | 2 2 | 33 | | 0.162924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.421063 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.215438 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.242976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.157019 Printed all double excitations greater than 0.123876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2145 % Double Excitation Contribution : 8.7855 % ||T1||/||T2|| : 3.2222 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 | | 0.916680 | | 1 3 | 2 1 | 111 | | 0.193125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.153208 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | -0.079896 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.097237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191013 Printed all double excitations greater than 0.059281 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= 0.436675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267041 7.266559 2 0.437809 11.913380 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= 0.437809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267035 7.266403 2 0.437789 11.912855 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.725785294066995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8784 % Double Excitation Contribution : 7.1216 % ||T1||/||T2|| : 3.6113 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 | | 0.919353 | | 3 1 | 2 3 | 64 | | 0.220208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.123805 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053385 | | 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058630 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.087580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.2505 % Double Excitation Contribution : 37.7495 % ||T1||/||T2|| : 1.2842 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 | | 0.738770 | | 3 1 | 2 2 | 33 | | 0.163255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.417703 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.212694 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.241349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.157798 Printed all double excitations greater than 0.122881 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267917 7.290387 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267913 7.290286 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.895661571897051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0299 % Double Excitation Contribution : 6.9701 % ||T1||/||T2|| : 3.6534 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 | | 0.919612 | | 3 1 | 2 3 | 64 | | 0.221316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.121632 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053072 | | 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.058365 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.085515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052802 ******************************************************************************* -------------------------- 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= 0.490516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1956733705 5.3245432652 2 0.3930932176 10.6966105753 3 0.4682165823 12.7408213136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.967901304618763 @@ 3 2 -112.770481457516667 @@ 3 3 -112.695358092881236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4602 % Double Excitation Contribution (+/-): 0.2728 % / 1.2671 % ||T1||/||T2|| : 7.9964 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 | | 0.938456 | | 3 1 | 2 3 | 64 | | 0.281738 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040427 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.030224 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036690 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.025640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6720 % Double Excitation Contribution (+/-): 0.9850 % / 5.3430 % ||T1||/||T2|| : 3.8474 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 | | 0.906475 | | 3 1 | 2 2 | 33 | | 0.271908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.062896 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.123301 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.068197 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.107701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193569 Printed all double excitations greater than 0.050311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5107 % Double Excitation Contribution (+/-): 12.3682 % / 65.1211 % ||T1||/||T2|| : 0.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.140135 | | 1 3 | 4 1 | 113 | | 0.097165 | | 3 1 | 1 2 | 32 | | -0.328783 | | 3 1 | 1 3 | 63 | | -0.157858 | | 3 1 | 2 3 | 64 | | 0.152773 | | 4 2 | 1 1 | 94 | | 0.097165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.435845 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.304006 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.551294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8838 Printed all single excitations greater than 0.094891 Printed all double excitations greater than 0.176056 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= 0.468217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195818 5.328475 2 0.393257 10.701059 3 0.468847 12.757983 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= 0.468847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195815 5.328396 2 0.393260 10.701150 3 0.468831 12.757554 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.694743180074710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4646 % Double Excitation Contribution (+/-): 0.2720 % / 1.2635 % ||T1||/||T2|| : 8.0080 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 | | 0.938461 | | 3 1 | 2 3 | 64 | | 0.281860 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040332 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.030177 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036587 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.025557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7429 % Double Excitation Contribution (+/-): 0.9698 % / 5.2873 % ||T1||/||T2|| : 3.8706 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 | | 0.906941 | | 3 1 | 2 2 | 33 | | 0.272022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.062454 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.122537 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.067524 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.107024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193642 Printed all double excitations greater than 0.050028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5123 % Double Excitation Contribution (+/-): 12.3648 % / 65.1229 % ||T1||/||T2|| : 0.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.142013 | | 1 3 | 4 1 | 113 | | 0.097387 | | 3 1 | 1 2 | 32 | | -0.326455 | | 3 1 | 1 3 | 63 | | -0.158167 | | 3 1 | 2 3 | 64 | | 0.154303 | | 4 2 | 1 1 | 94 | | 0.097387 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.435539 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.303952 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.551350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8835 Printed all single excitations greater than 0.094894 Printed all double excitations greater than 0.176054 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= 0.393260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196281 5.341079 2 0.393779 10.715259 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= 0.393779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196279 5.341020 2 0.393782 10.715342 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.769793073072748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.2695 % / 1.2515 % ||T1||/||T2|| : 8.0465 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 | | 0.938473 | | 3 1 | 2 3 | 64 | | 0.282276 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040012 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.029987 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036246 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.025277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9672 % Double Excitation Contribution (+/-): 0.9235 % / 5.1093 % ||T1||/||T2|| : 3.9467 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 | | 0.908426 | | 3 1 | 2 2 | 33 | | 0.272344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.061079 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.120066 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.065423 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.104738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193873 Printed all double excitations greater than 0.049123 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197363 5.370526 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197360 5.370426 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.966215127468118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5126 % Double Excitation Contribution (+/-): 0.2639 % / 1.2235 % ||T1||/||T2|| : 8.1384 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 | | 0.938489 | | 3 1 | 2 3 | 64 | | 0.283240 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039287 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.029535 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.035427 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024392 ******************************************************************************* -------------------------- 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= 0.586925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2795720872 7.6075434786 2 0.2837254575 7.7205624346 3 0.5461830411 14.8623965792 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.884002587969505 @@ 4 2 -112.879849217634430 @@ 4 3 -112.617391634093437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6534 % Double Excitation Contribution : 9.3466 % ||T1||/||T2|| : 3.1143 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 | | -0.642859 | | 3 2 | 1 1 | 49 | | 0.642859 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.109012 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.109012 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.109012 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.109012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.190424 Printed all double excitations greater than 0.061144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8572 % Double Excitation Contribution : 12.1428 % ||T1||/||T2|| : 2.6899 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 | | 0.633640 | | 3 2 | 1 1 | 49 | | 0.633640 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.073467 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.128217 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115369 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115369 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.128217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.187464 Printed all double excitations greater than 0.069693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8493 % Double Excitation Contribution : 97.1507 % ||T1||/||T2|| : 0.1713 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 | | 0.051069 | | 3 2 | 1 1 | 49 | | 0.051069 | | 4 1 | 1 3 | 33 | | -0.140803 | | 4 1 | 3 3 | 35 | | 0.041414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.859706 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.241612 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.241612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.033760 Printed all double excitations greater than 0.197130 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= 0.546183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279684 7.610576 2 0.283884 7.724866 3 0.547694 14.903517 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= 0.547694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279679 7.610454 2 0.283877 7.724690 3 0.547639 14.902020 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.615935498684394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7436 % Double Excitation Contribution : 9.2564 % ||T1||/||T2|| : 3.1310 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 | | -0.643178 | | 3 2 | 1 1 | 49 | | 0.643178 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.108253 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.108253 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.108253 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.108253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.190519 Printed all double excitations greater than 0.060849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9579 % Double Excitation Contribution : 12.0421 % ||T1||/||T2|| : 2.7026 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 | | 0.634003 | | 3 2 | 1 1 | 49 | | 0.634003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.073067 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.127504 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.114710 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.114710 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.127504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.187572 Printed all double excitations greater than 0.069403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8839 % Double Excitation Contribution : 97.1161 % ||T1||/||T2|| : 0.1723 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 | | 0.050871 | | 3 2 | 1 1 | 49 | | 0.050871 | | 4 1 | 1 3 | 33 | | -0.142105 | | 4 1 | 3 3 | 35 | | 0.041598 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.859589 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.241886 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.241886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.033964 Printed all double excitations greater than 0.197095 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= 0.283877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280374 7.629352 2 0.284805 7.749936 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= 0.284805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280371 7.629283 2 0.284802 7.749851 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.878772880536417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2327 % Double Excitation Contribution : 8.7673 % ||T1||/||T2|| : 3.2258 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 | | -0.644928 | | 3 2 | 1 1 | 49 | | 0.644928 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.104108 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.104108 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.104108 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.104108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4928 % Double Excitation Contribution : 11.5072 % ||T1||/||T2|| : 2.7731 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 | | 0.635930 | | 3 2 | 1 1 | 49 | | 0.635930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.070854 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123687 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.111189 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.111189 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.123687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.188141 Printed all double excitations greater than 0.067844 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280383 7.629616 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.883191453181510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2327 % Double Excitation Contribution : 8.7673 % ||T1||/||T2|| : 3.2258 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 | | -0.644928 | | 3 2 | 1 1 | 49 | | 0.644928 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.104108 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.104108 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.104108 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.104108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059219 ******************************************************************************* -------------------------- 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= 0.585266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2577175630 7.0128516242 2 0.2736563816 7.4465689410 3 0.5022141778 13.6659429479 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.905857112160177 @@ 4 2 -112.889918293559177 @@ 4 3 -112.661360497347872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8030 % Double Excitation Contribution (+/-): 0.2310 % / 1.9660 % ||T1||/||T2|| : 6.6721 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 | | 0.665469 | | 3 2 | 1 1 | 49 | | 0.665469 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.052369 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040336 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.040336 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.052369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8907 % Double Excitation Contribution (+/-): 0.2555 % / 2.8538 % ||T1||/||T2|| : 5.5823 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 | | -0.665016 | | 3 2 | 1 1 | 49 | | 0.665016 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.039616 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.063228 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.044295 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.044295 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.063228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1340 % Double Excitation Contribution (+/-): 7.9662 % / 89.8998 % ||T1||/||T2|| : 0.1477 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 | | -0.097519 | | 3 2 | 1 1 | 49 | | 0.097519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.241328 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.806148 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.250381 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.250381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.029217 Printed all double excitations greater than 0.197854 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= 0.502214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257766 7.014163 2 0.273901 7.453219 3 0.505499 13.755314 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= 0.505499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257767 7.014189 2 0.273910 7.453461 3 0.505373 13.751901 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= 0.505373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257766 7.014176 2 0.273909 7.453451 3 0.505378 13.752032 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.658196774786276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8474 % Double Excitation Contribution (+/-): 0.2300 % / 1.9226 % ||T1||/||T2|| : 6.7421 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 | | 0.665618 | | 3 2 | 1 1 | 49 | | 0.665618 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051517 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.039561 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.039561 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9498 % Double Excitation Contribution (+/-): 0.2539 % / 2.7963 % ||T1||/||T2|| : 5.6378 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 | | -0.665216 | | 3 2 | 1 1 | 49 | | 0.665216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.039092 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.062362 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.043549 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.043549 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.062362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0877 % Double Excitation Contribution (+/-): 7.9438 % / 89.9685 % ||T1||/||T2|| : 0.1460 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 | | -0.096567 | | 3 2 | 1 1 | 49 | | 0.096567 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.240963 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.806740 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.250900 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.250900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.028898 Printed all double excitations greater than 0.197901 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= 0.273909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257964 7.019566 2 0.274530 7.470347 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= 0.274530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257966 7.019610 2 0.274532 7.470383 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 -112.889043150414935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9489 % Double Excitation Contribution (+/-): 0.2275 % / 1.8236 % ||T1||/||T2|| : 6.9105 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 | | 0.665955 | | 3 2 | 1 1 | 49 | | 0.665955 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049544 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.037780 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.037780 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0815 % Double Excitation Contribution (+/-): 0.2501 % / 2.6685 % ||T1||/||T2|| : 5.7675 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 | | -0.665664 | | 3 2 | 1 1 | 49 | | 0.665664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.037918 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.060395 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.041892 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041892 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.060395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034167 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257977 7.019924 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.905597223135501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9546 % Double Excitation Contribution (+/-): 0.2273 % / 1.8181 % ||T1||/||T2|| : 6.9203 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 | | 0.665976 | | 3 2 | 1 1 | 49 | | 0.665976 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049437 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.037679 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.037679 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028603 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7369348118 Total MP2 energy: -113.1439970281 Total CC2 energy: -113.1598936832 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3062487 | 8.33345 | 67213.823 | 95.24 | | ^1A1 | 2 | 0.4001333 | 10.88818 | 87819.105 | 92.24 | | ^1A1 | 3 | 0.4868877 | 13.24889 | 106859.503 | 94.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2421553 | 6.58938 | 53146.946 | 98.77 | | ^3A1 | 2 | 0.2705098 | 7.36095 | 59370.042 | 98.58 | | ^3A1 | 3 | 0.4451661 | 12.11359 | 97702.670 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2731621 | 7.43312 | 59952.148 | 95.25 | | ^1B1 | 2 | 0.4720097 | 12.84404 | 103594.147 | 90.90 | | ^1B1 | 3 | 0.5111425 | 13.90890 | 112182.815 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2046975 | 5.57010 | 44925.901 | 99.08 | | ^3B1 | 2 | 0.4017703 | 10.93273 | 88178.384 | 97.65 | | ^3B1 | 3 | 0.4972327 | 13.53039 | 109129.970 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2731621 | 7.43312 | 59952.148 | 95.25 | | ^1B2 | 2 | 0.4720097 | 12.84404 | 103594.147 | 90.90 | | ^1B2 | 3 | 0.5111425 | 13.90890 | 112182.815 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2046975 | 5.57010 | 44925.901 | 99.08 | | ^3B2 | 2 | 0.4017703 | 10.93273 | 88178.384 | 97.65 | | ^3B2 | 3 | 0.4972327 | 13.53039 | 109129.970 | 98.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2950069 | 8.02755 | 64746.527 | 94.72 | | ^1A2 | 2 | 0.3062491 | 8.33346 | 67213.900 | 93.82 | | ^1A2 | 3 | 0.5875496 | 15.98804 | 128952.241 | 92.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2705086 | 7.36091 | 59369.777 | 98.58 | | ^3A2 | 2 | 0.2938440 | 7.99590 | 64491.299 | 98.26 | | ^3A2 | 3 | 0.5870437 | 15.97427 | 128841.196 | 97.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8536449685 2 ^1A1 -112.7597603947 3 ^1A1 -112.6730059600 1 ^3A1 -112.9177383774 2 ^3A1 -112.8893838647 3 ^3A1 -112.7147275575 1 ^1B1 -112.8867315954 2 ^1B1 -112.6878840134 3 ^1B1 -112.6487511620 1 ^3B1 -112.9551962170 2 ^3B1 -112.7581233987 3 ^3B1 -112.6626609500 1 ^1B2 -112.8867315954 2 ^1B2 -112.6878840134 3 ^1B2 -112.6487511620 1 ^3B2 -112.9551962170 2 ^3B2 -112.7581233987 3 ^3B2 -112.6626609500 1 ^1A2 -112.8648867968 2 ^1A2 -112.8536446196 3 ^1A2 -112.5723440373 1 ^3A2 -112.8893850709 2 ^3A2 -112.8660497016 3 ^3A2 -112.5728499967 Total SCF energy: -112.7369348118 Total RSTAR energy: -113.1598936832 Total CCSD energy: -113.1355630696 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2820780 | 7.67573 | 61908.971 | 93.22 | | ^1A1 | 2 | 0.4202564 | 11.43576 | 92235.617 | 92.45 | | ^1A1 | 3 | 0.4961522 | 13.50099 | 108892.828 | 93.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2220823 | 6.04317 | 48741.425 | 98.78 | | ^3A1 | 2 | 0.2522371 | 6.86372 | 55359.644 | 98.50 | | ^3A1 | 3 | 0.4504705 | 12.25793 | 98866.850 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2703967 | 7.35787 | 59345.221 | 94.68 | | ^1B1 | 2 | 0.4620402 | 12.57275 | 101406.099 | 80.35 | | ^1B1 | 3 | 0.5071967 | 13.80152 | 111316.805 | 93.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1988519 | 5.41104 | 43642.946 | 98.90 | | ^3B1 | 2 | 0.4008879 | 10.90871 | 87984.716 | 97.41 | | ^3B1 | 3 | 0.4905164 | 13.34763 | 107655.910 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2703967 | 7.35787 | 59345.221 | 94.68 | | ^1B2 | 2 | 0.4620402 | 12.57275 | 101406.099 | 80.35 | | ^1B2 | 3 | 0.5071967 | 13.80152 | 111316.805 | 93.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1988519 | 5.41104 | 43642.946 | 98.90 | | ^3B2 | 2 | 0.4008879 | 10.90871 | 87984.716 | 97.41 | | ^3B2 | 3 | 0.4905164 | 13.34763 | 107655.910 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2775964 | 7.55378 | 60925.374 | 93.61 | | ^1A2 | 2 | 0.2820774 | 7.67572 | 61908.841 | 91.09 | | ^1A2 | 3 | 0.5869249 | 15.97104 | 128815.117 | 92.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2522375 | 6.86373 | 55359.738 | 98.50 | | ^3A2 | 2 | 0.2713055 | 7.38260 | 59544.676 | 97.80 | | ^3A2 | 3 | 0.5852662 | 15.92590 | 128451.089 | 97.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8534850382 2 ^1A1 -112.7153066737 3 ^1A1 -112.6394108318 1 ^3A1 -112.9134807932 2 ^3A1 -112.8833259711 3 ^3A1 -112.6850925492 1 ^1B1 -112.8651663442 2 ^1B1 -112.6735228794 3 ^1B1 -112.6283663814 1 ^3B1 -112.9367111740 2 ^3B1 -112.7346752005 3 ^3B1 -112.6450466467 1 ^1B2 -112.8651663442 2 ^1B2 -112.6735228794 3 ^1B2 -112.6283663814 1 ^3B2 -112.9367111740 2 ^3B2 -112.7346752005 3 ^3B2 -112.6450466467 1 ^1A2 -112.8579666357 2 ^1A2 -112.8534856316 3 ^1A2 -112.5486382051 1 ^3A2 -112.8833255427 2 ^3A2 -112.8642575609 3 ^3A2 -112.5502968368 Total SCF energy: -112.7369348118 Total RSTAR energy: -113.1355630696 Total CC3 energy: -113.1635746751 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2848033 | 7.74989 | 62507.089 | 91.37 | | ^1A1 | 2 | 0.4135915 | 11.25440 | 90772.831 | 88.18 | | ^1A1 | 3 | 0.4826330 | 13.13311 | 105925.697 | 90.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2298888 | 6.25559 | 50454.754 | 98.38 | | ^3A1 | 2 | 0.2579798 | 7.01999 | 56620.014 | 97.95 | | ^3A1 | 3 | 0.4377442 | 11.91163 | 96073.751 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2679131 | 7.29029 | 58800.129 | 93.03 | | ^1B1 | 2 | 0.4377894 | 11.91286 | 96083.662 | 62.25 | | ^1B1 | 3 | 0.5076578 | 13.81407 | 111418.011 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1973595 | 5.37043 | 43315.414 | 98.51 | | ^3B1 | 2 | 0.3937816 | 10.71534 | 86425.071 | 93.97 | | ^3B1 | 3 | 0.4688315 | 12.75755 | 102896.619 | 22.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2679131 | 7.29029 | 58800.129 | 93.03 | | ^1B2 | 2 | 0.4377894 | 11.91286 | 96083.662 | 62.25 | | ^1B2 | 3 | 0.5076578 | 13.81407 | 111418.011 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1973595 | 5.37043 | 43315.414 | 98.51 | | ^3B2 | 2 | 0.3937816 | 10.71534 | 86425.071 | 93.97 | | ^3B2 | 3 | 0.4688315 | 12.75755 | 102896.619 | 22.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2803832 | 7.62962 | 61537.004 | 91.23 | | ^1A2 | 2 | 0.2848018 | 7.74985 | 62506.768 | 88.49 | | ^1A2 | 3 | 0.5476392 | 14.90202 | 120192.905 | 2.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2579775 | 7.01992 | 56619.506 | 97.95 | | ^3A2 | 2 | 0.2745315 | 7.47038 | 60252.705 | 97.08 | | ^3A2 | 3 | 0.5053779 | 13.75203 | 110917.627 | 2.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8787714212 2 ^1A1 -112.7499832235 3 ^1A1 -112.6809416819 1 ^3A1 -112.9336858979 2 ^3A1 -112.9055949058 3 ^3A1 -112.7258304539 1 ^1B1 -112.8956615719 2 ^1B1 -112.7257852941 3 ^1B1 -112.6559168597 1 ^3B1 -112.9662151275 2 ^3B1 -112.7697930731 3 ^3B1 -112.6947431801 1 ^1B2 -112.8956615719 2 ^1B2 -112.7257852941 3 ^1B2 -112.6559168597 1 ^3B2 -112.9662151275 2 ^3B2 -112.7697930731 3 ^3B2 -112.6947431801 1 ^1A2 -112.8831914532 2 ^1A2 -112.8787728805 3 ^1A2 -112.6159354987 1 ^3A2 -112.9055972231 2 ^3A2 -112.8890431504 3 ^3A2 -112.6581967748 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 62009.368 15964.041 Date and time (Linux) : Wed Jan 22 19:59:35 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 13 minutes 37 seconds Total wall time used in DALTON: 4 hours 26 minutes 6 seconds Date and time (Linux) : Wed Jan 22 19:59:35 2020 Host name : nazare013.cluster