************************************************************************ *************** 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 14:03:01 2020 Host name : nazare050.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.85729855 Isotope 1 6 : 0.00000000 0.00000000 -1.14270145 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 -1.1427014513 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.679736 0.000000 1.000000 0.000000 IC 7.679736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65806.82 MHz ( 2.195079 cm-1) @ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.41 seconds Total CPU time used in HERMIT: 4.73 seconds Total wall time used in HERMIT: 1.20 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 -20.687481 -11.353976 -1.608898 -0.793453 -0.442615 -0.118477 Huckel EWMO eigenvalues for symmetry : 2 -0.731716 -0.291384 Huckel EWMO eigenvalues for symmetry : 3 -0.731716 -0.291384 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:03:02 2020 Host name : nazare050.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.19 seconds WALL time used in FORMSUP is 0.61 seconds @ 1 -112.441971468 2.94D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004973 @ MULPOP C 0.20; O -0.20; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.767740635 6.41D-01 -3.26D-01 5 1 1 0 Virial theorem: -V/T = 1.992022 @ MULPOP C 0.17; O -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.783509419 1.30D-01 -1.58D-02 5 1 1 0 Virial theorem: -V/T = 1.997877 @ MULPOP C 0.11; O -0.11; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.784885075 5.53D-02 -1.38D-03 5 1 1 0 Virial theorem: -V/T = 1.996948 @ MULPOP C 0.10; O -0.10; ----------------------------------------------------------------------------- @ 5 -112.785026183 1.91D-02 -1.41D-04 5 1 1 0 Virial theorem: -V/T = 1.997565 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 6 -112.785046906 2.74D-03 -2.07D-05 5 1 1 0 Virial theorem: -V/T = 1.997430 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 7 -112.785047439 2.82D-04 -5.32D-07 5 1 1 0 Virial theorem: -V/T = 1.997443 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 8 -112.785047446 7.10D-05 -6.97D-09 5 1 1 0 Virial theorem: -V/T = 1.997444 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 9 -112.785047446 9.41D-06 -4.04D-10 5 1 1 0 Virial theorem: -V/T = 1.997444 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 10 -112.785047446 1.43D-06 -1.16D-11 5 1 1 0 Virial theorem: -V/T = 1.997444 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 11 -112.785047446 3.27D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.785047446070 3.27D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.66114468 -11.32784334 -1.57090598 -0.81064966 -0.54553582 0.19670679 0.22795704 0.40786259 0.56447370 0.68485045 0.73686951 0.84193189 1.16078912 1.24808744 1.31242125 1.70474457 1.73584015 1.89748976 2.10136814 2.16967833 2.17682778 2.54054520 3.35823199 3.62457654 3.79930305 2 B1 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057 0.98396044 1.59867341 1.87354421 1.91783821 2.13710936 2.30728580 2.91547751 3.44795263 3.97282480 4.08519481 4.69022238 5.11960128 5.31595706 6.20312163 6.26917166 6.45641909 3 B2 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057 0.98396044 1.59867341 1.87354421 1.91783821 2.13710936 2.30728580 2.91547751 3.44795263 3.97282480 4.08519481 4.69022238 5.11960128 5.31595706 6.20312163 6.26917166 6.45641909 4 A2 0.56447370 1.31242125 1.73584015 2.16967833 3.79930305 3.93993973 4.21102947 5.06377650 6.09508605 6.46073396 7.44435968 9.26832876 10.74598806 11.84541775 12.22041165 21.78714644 E(LUMO) : 0.14628747 au (symmetry 3) - E(HOMO) : -0.54553582 au (symmetry 1) ------------------------------------------ gap : 0.69182329 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.420 0.939 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.785047446070 @ Nuclear repulsion: 24.000000000000 @ Electronic energy: -136.785047446070 @ Final gradient norm: 0.000000327297 Date and time (Linux) : Wed Jan 22 14:03:03 2020 Host name : nazare050.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 1.0026 -0.0160 -0.0057 -0.0007 0.0083 0.0062 2 C :s 0.0003 0.0142 0.4746 0.5062 0.6131 -0.1432 -0.2765 3 C :s -0.0002 0.0017 0.0035 0.0109 -0.0305 -0.9569 -1.2403 4 C :s -0.0026 -0.0115 -0.1431 -0.0485 0.1279 1.6923 -2.3181 5 C :s -0.0001 -0.0060 -0.1150 -0.1435 0.2362 5.9056 2.9077 6 C :pz 0.0004 0.0153 0.3999 0.2511 -0.7185 0.1271 0.1802 7 C :pz -0.0009 -0.0077 -0.0185 -0.0045 0.0006 -0.1408 -0.0239 8 C :pz 0.0005 -0.0084 -0.1432 -0.0704 0.1707 2.0330 -1.6375 9 C :pz -0.0001 -0.0038 -0.0941 -0.0815 0.1104 1.7216 -2.1269 10 C :dxx -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305 11 C :dyy -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305 12 C :dzz 0.0002 -0.0008 0.0137 0.0092 -0.0052 0.0225 0.0124 13 C :dxx 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995 14 C :dyy 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995 15 C :dzz -0.0010 0.0017 -0.0043 0.0004 -0.0100 -0.1632 -0.3728 16 C :dxx 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387 17 C :dyy 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387 18 C :dzz 0.0001 0.0003 0.0052 0.0085 -0.0027 -0.1620 -1.4740 21 C :fzzz 0.0000 0.0002 0.0030 0.0018 -0.0012 -0.0012 -0.0183 22 C :fxxz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456 23 C :fyyz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456 24 C :fzzz -0.0002 0.0001 0.0032 0.0017 -0.0060 -0.0577 -0.0363 25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104 26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0013 0.0032 0.0208 27 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195 28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104 29 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195 30 C :g500 0.0001 -0.0002 0.0023 0.0015 -0.0004 0.0111 -0.0007 31 O :s 1.0020 -0.0004 -0.0103 0.0014 -0.0008 -0.0354 0.0181 32 O :s 0.0090 0.0023 0.8138 -0.4500 -0.0989 -0.3403 0.1772 33 O :s 0.0003 -0.0003 0.0094 -0.0002 0.0004 0.4519 -0.2866 34 O :s -0.0019 0.0007 -0.0590 -0.0664 0.0171 -0.0327 0.3263 35 O :s -0.0041 0.0003 -0.1162 -0.1123 -0.0786 -6.5039 6.1266 36 O :pz -0.0088 -0.0019 -0.2798 -0.7878 0.3256 -0.0779 -0.0224 37 O :pz 0.0059 0.0010 0.0077 -0.0003 0.0002 -0.0862 0.1979 38 O :pz -0.0009 -0.0057 0.0425 0.1036 -0.0338 0.7260 -1.4568 39 O :pz 0.0022 0.0001 0.0568 0.0668 0.0104 1.1072 -1.4466 40 O :dxx -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083 41 O :dyy -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083 43 O :dxx 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171 44 O :dyy 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171 45 O :dzz 0.0016 0.0004 0.0100 0.0136 -0.0078 0.0478 -0.0316 46 O :dxx 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617 47 O :dyy 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617 48 O :dzz 0.0009 0.0010 0.0138 -0.0003 -0.0006 0.2715 -0.0858 52 O :fxxz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096 53 O :fyyz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096 54 O :fzzz 0.0003 0.0003 -0.0020 -0.0063 0.0033 -0.0268 0.0841 56 O :g500 -0.0003 -0.0000 0.0010 -0.0004 -0.0001 0.0111 -0.0079 Orbital 8 9 10 11 12 13 14 1 C :s 0.0036 -0.0000 0.0109 0.0017 -0.0487 -0.0216 -0.0152 2 C :s 0.0921 -0.0000 -0.0006 0.1006 -0.8219 -0.2565 -0.4320 3 C :s 0.4656 -0.0000 -1.3805 0.0776 3.7870 0.7481 1.5820 4 C :s 7.1536 0.0000 1.8611 3.2950 1.0209 -14.6181 3.7808 5 C :s -0.6920 0.0000 4.7961 3.5056 -5.5755 -1.8983 -0.9185 6 C :pz 0.0533 0.0000 -0.2310 0.1196 0.3856 0.0626 -1.2718 7 C :pz -1.1069 -0.0000 0.6543 -0.7782 -0.4768 4.4176 -2.1145 8 C :pz 10.1236 -0.0000 -1.6078 4.5733 5.2846 -27.8994 13.2453 9 C :pz -0.1418 -0.0000 2.2748 1.6828 1.1793 -1.4430 -0.2776 10 C :dxx 0.0055 -0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313 11 C :dyy 0.0055 0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313 12 C :dzz -0.0165 0.0000 0.0862 0.0090 -0.0412 -0.0160 -0.0634 13 C :dxx -0.0556 1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088 14 C :dyy -0.0556 -1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088 15 C :dzz 0.6060 -0.0000 -0.4544 0.1026 1.0465 -0.3727 1.0504 16 C :dxx 0.5485 -0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068 17 C :dyy 0.5485 0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068 18 C :dzz 1.8128 -0.0000 0.5551 0.2138 3.4181 -4.4939 0.9156 19 C :fxxz -0.0298 0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542 20 C :fyyz -0.0298 -0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542 21 C :fzzz 0.0021 -0.0000 0.0235 -0.0113 0.0341 0.0045 -0.0246 22 C :fxxz -0.7067 -0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500 23 C :fyyz -0.7067 0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500 24 C :fzzz -0.5432 -0.0000 0.4323 -0.3896 -0.1290 1.6136 -1.1853 25 C :g500 0.0038 -0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201 26 C :g500 0.0077 -0.0000 -0.0326 0.0080 -0.0366 0.0118 0.0401 27 C :g500 -0.0192 -0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180 28 C :g500 0.0038 0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201 29 C :g500 -0.0192 0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180 30 C :g500 -0.0089 0.0000 0.0457 -0.0019 -0.0041 -0.0526 -0.0498 31 O :s 0.0238 -0.0000 -0.0274 -0.1339 -0.0056 -0.0160 -0.0000 32 O :s 0.0174 -0.0000 0.1967 -0.2176 0.0415 -0.0267 0.3015 33 O :s 0.0713 -0.0000 0.3796 1.7543 0.2408 -0.0961 0.5337 34 O :s -1.8020 0.0000 -0.7408 2.6804 -0.7850 3.9394 0.0283 35 O :s -8.3285 -0.0000 -5.5610 -18.0200 -9.4945 21.1685 -8.8188 36 O :pz -0.2297 -0.0000 -0.1650 0.1347 -0.0675 -0.6323 -0.3564 37 O :pz -0.1622 0.0000 -0.3909 0.0211 -0.4490 1.1577 0.2697 38 O :pz 2.0636 -0.0000 2.3066 0.1679 3.1781 -8.4060 -0.4100 39 O :pz 4.6058 0.0000 -0.6671 3.4708 2.3822 -4.7748 3.8387 40 O :dxx -0.0032 -0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181 41 O :dyy -0.0032 0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181 42 O :dzz -0.0224 0.0000 0.0076 0.0516 -0.0111 0.0307 -0.0229 43 O :dxx -0.0112 0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344 44 O :dyy -0.0112 -0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344 45 O :dzz 0.0606 0.0000 0.0192 0.1614 0.0167 0.0395 0.0920 46 O :dxx -0.0104 -0.0166 0.2891 1.7830 0.2382 0.0713 0.6051 47 O :dyy -0.0104 0.0166 0.2891 1.7830 0.2382 0.0713 0.6051 48 O :dzz -0.6168 0.0000 0.3393 1.5679 -0.0622 0.4450 -0.5474 49 O :fxxz -0.0002 0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113 50 O :fyyz -0.0002 -0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113 51 O :fzzz 0.0001 0.0000 -0.0043 -0.0034 -0.0071 0.0119 0.0050 52 O :fxxz -0.0906 -0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917 53 O :fyyz -0.0906 0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917 54 O :fzzz -0.0155 0.0000 -0.1987 0.0189 -0.2112 0.5649 0.2339 55 O :g500 0.0023 -0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077 56 O :g500 0.0046 0.0000 0.0096 0.0395 0.0090 -0.0111 0.0154 57 O :g500 -0.0100 -0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007 58 O :g500 0.0023 0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077 59 O :g500 -0.0100 0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007 60 O :g500 -0.0163 0.0000 0.0008 0.0155 -0.0118 0.0228 -0.0123 Orbital 15 10 C :dxx -0.0828 11 C :dyy 0.0828 13 C :dxx 0.4877 14 C :dyy -0.4877 16 C :dxx -0.3502 17 C :dyy 0.3502 22 C :fxxz 0.0392 23 C :fyyz -0.0392 25 C :g500 -0.0416 27 C :g500 -0.0516 28 C :g500 0.0416 29 C :g500 0.0516 40 O :dxx 0.0381 41 O :dyy -0.0381 43 O :dxx -0.1117 44 O :dyy 0.1117 46 O :dxx 0.5609 47 O :dyy -0.5609 52 O :fxxz -0.0116 53 O :fyyz 0.0116 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754 2 C :px 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563 3 C :px 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537 4 C :px 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224 5 C :dxz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437 6 C :dxz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412 7 C :dxz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337 8 C :fxxx 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151 9 C :fxyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151 10 C :fxzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626 11 C :fxxx -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067 12 C :fxyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067 13 C :fxzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665 14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300 15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300 16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049 17 O :px -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592 18 O :px 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578 19 O :px -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761 20 O :px 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508 21 O :dxz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735 22 O :dxz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660 23 O :dxz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871 24 O :fxxx -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150 25 O :fxyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150 26 O :fxzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039 27 O :fxxx 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129 28 O :fxyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129 29 O :fxzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994 30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148 31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148 32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402 Orbital 8 9 10 11 1 C :px -0.0000 0.1582 -0.0511 0.9881 2 C :px 0.0000 0.0078 0.0394 -2.6239 3 C :px -0.0000 0.0185 0.0177 11.8767 4 C :px 0.0000 0.0435 0.4920 -1.2356 5 C :dxz 0.0000 -0.7325 0.4413 0.1604 6 C :dxz -0.0000 4.5334 -2.5570 -0.9937 7 C :dxz 0.0000 -1.1985 0.8373 0.2090 8 C :fxxx -0.0234 -0.0096 0.0091 -0.0948 9 C :fxyy 0.0702 -0.0096 0.0091 -0.0948 10 C :fxzz 0.0000 -0.0025 -0.0409 -0.1141 11 C :fxxx 0.2136 -0.0575 -0.1822 -1.7231 12 C :fxyy -0.6407 -0.0575 -0.1822 -1.7231 13 C :fxzz 0.0000 -0.2303 0.7193 -1.7248 14 C :g500 0.0018 -0.3728 0.2167 0.0759 15 C :g500 -0.0053 -0.3728 0.2167 0.0759 16 C :g500 0.0000 -0.4106 0.2556 0.0668 17 O :px -0.0000 -0.6017 -0.2299 0.0988 18 O :px 0.0000 -3.0744 -2.1529 0.5934 19 O :px -0.0000 11.3835 7.0840 -1.8513 20 O :px -0.0000 -0.6631 -1.1389 0.0425 21 O :dxz -0.0000 0.0014 -0.0261 0.0013 22 O :dxz 0.0000 -0.0882 0.1330 0.0258 23 O :dxz 0.0000 0.1319 -0.3132 -0.1909 24 O :fxxx -0.0007 -0.0488 -0.0333 0.0086 25 O :fxyy 0.0021 -0.0488 -0.0333 0.0086 26 O :fxzz -0.0000 -0.0384 -0.0294 0.0039 27 O :fxxx 0.0087 -1.2925 -0.8762 0.2307 28 O :fxyy -0.0261 -1.2925 -0.8762 0.2307 29 O :fxzz 0.0000 -1.2917 -1.0133 0.3064 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754 2 C :py 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563 3 C :py 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537 4 C :py 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224 5 C :dyz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437 6 C :dyz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412 7 C :dyz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337 8 C :fxxy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151 9 C :fyyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151 10 C :fyzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626 11 C :fxxy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067 12 C :fyyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067 13 C :fyzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665 14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300 15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300 16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049 17 O :py -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592 18 O :py 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578 19 O :py -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761 20 O :py 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508 21 O :dyz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735 22 O :dyz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660 23 O :dyz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871 24 O :fxxy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150 25 O :fyyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150 26 O :fyzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039 27 O :fxxy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129 28 O :fyyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129 29 O :fyzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994 30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148 31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148 32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402 Orbital 8 9 10 11 1 C :py -0.0000 0.1582 0.0511 0.9881 2 C :py -0.0000 0.0078 -0.0394 -2.6239 3 C :py 0.0000 0.0185 -0.0177 11.8767 4 C :py -0.0000 0.0435 -0.4920 -1.2356 5 C :dyz -0.0000 -0.7325 -0.4413 0.1604 6 C :dyz 0.0000 4.5334 2.5570 -0.9937 7 C :dyz 0.0000 -1.1985 -0.8373 0.2090 8 C :fxxy 0.0702 -0.0096 -0.0091 -0.0948 9 C :fyyy -0.0234 -0.0096 -0.0091 -0.0948 10 C :fyzz -0.0000 -0.0025 0.0409 -0.1141 11 C :fxxy -0.6407 -0.0575 0.1822 -1.7231 12 C :fyyy 0.2136 -0.0575 0.1822 -1.7231 13 C :fyzz 0.0000 -0.2303 -0.7193 -1.7248 14 C :g500 -0.0053 -0.3728 -0.2167 0.0759 15 C :g500 0.0018 -0.3728 -0.2167 0.0759 16 C :g500 -0.0000 -0.4106 -0.2556 0.0668 17 O :py -0.0000 -0.6017 0.2299 0.0988 18 O :py 0.0000 -3.0744 2.1529 0.5934 19 O :py -0.0000 11.3835 -7.0840 -1.8513 20 O :py 0.0000 -0.6631 1.1389 0.0425 21 O :dyz 0.0000 0.0014 0.0261 0.0013 22 O :dyz -0.0000 -0.0882 -0.1330 0.0258 23 O :dyz 0.0000 0.1319 0.3132 -0.1909 24 O :fxxy 0.0021 -0.0488 0.0333 0.0086 25 O :fyyy -0.0007 -0.0488 0.0333 0.0086 26 O :fyzz -0.0000 -0.0384 0.0294 0.0039 27 O :fxxy -0.0261 -1.2925 0.8762 0.2307 28 O :fyyy 0.0087 -1.2925 0.8762 0.2307 29 O :fyzz 0.0000 -1.2917 1.0133 0.3064 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4070 -0.1655 -1.1596 -0.0745 -2.6702 -0.2434 0.2815 2 C :dxy 2.1077 0.9754 6.9630 0.4651 12.1579 1.5151 -1.6625 3 C :dxy -1.2986 -0.7004 -1.1253 0.3464 -1.0700 -0.2045 -0.2054 4 C :fxyz 0.0014 -0.0137 0.0119 -0.1087 -0.0212 -0.1148 -0.0253 5 C :fxyz -0.0284 0.0784 -0.0561 1.3989 0.0283 0.4529 -0.7275 6 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349 7 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349 8 C :g500 -0.1987 -0.1032 -0.6012 0.0163 -1.3060 -0.2148 0.0272 9 O :dxy -0.0078 0.0761 -0.0164 -0.0101 -0.0095 -0.0035 -0.0194 10 O :dxy 0.0010 -0.2235 0.0970 0.0442 0.0357 -0.7078 -0.6333 11 O :dxy -0.0332 1.1217 -0.2067 -1.0678 -0.0331 0.2176 1.2348 12 O :fxyz 0.0010 -0.0003 -0.0022 -0.0160 0.0050 -0.0514 0.0837 13 O :fxyz -0.0015 -0.0232 -0.0419 0.1294 -0.0375 0.7468 -1.1688 14 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308 15 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308 16 O :g500 -0.0013 0.0193 -0.0018 -0.0159 -0.0047 -0.0073 -0.0147 Orbital 8 9 10 1 C :dxy -0.0000 -0.2736 -0.3437 2 C :dxy 0.0000 1.5693 2.2682 3 C :dxy -0.0000 0.1152 -0.0899 4 C :fxyz -0.0000 -0.6800 0.9158 5 C :fxyz 0.0000 1.0447 0.1044 6 C :g500 -0.2881 -0.2385 -0.2899 7 C :g500 0.2881 -0.2385 -0.2899 8 C :g500 -0.0000 0.6134 0.3142 9 O :dxy -0.0000 -0.0547 -0.1228 10 O :dxy 0.0000 0.0385 0.1078 11 O :dxy -0.0000 -0.7298 -0.2790 12 O :fxyz -0.0000 -0.0125 -0.0765 13 O :fxyz 0.0000 0.7225 0.7836 14 O :g500 -0.0077 -0.0266 -0.0722 15 O :g500 0.0077 -0.0266 -0.0722 16 O :g500 -0.0000 -0.1199 0.0062 Total CPU time used in SIRIUS : 2.52 seconds Total wall time used in SIRIUS : 0.96 seconds Date and time (Linux) : Wed Jan 22 14:03:03 2020 Host name : nazare050.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.2302030309566163 Iter. 1: Coupled cluster CC2 energy : -113.2298740910380275 Iter. 2: Coupled cluster CC2 energy : -113.2352114733670163 Iter. 3: Coupled cluster CC2 energy : -113.2365892417747233 Iter. 4: Coupled cluster CC2 energy : -113.2364420706007451 Iter. 5: Coupled cluster CC2 energy : -113.2364207248602384 Iter. 6: Coupled cluster CC2 energy : -113.2364267339392114 Iter. 7: Coupled cluster CC2 energy : -113.2364271867081413 Iter. 8: Coupled cluster CC2 energy : -113.2364269756607342 Iter. 9: Coupled cluster CC2 energy : -113.2364269700152590 CC2 energy converged to within 0.10D-07 is -113.236426970015 Final 2-norm of the CC vector function: 1.41293558D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7850474461 Total MP2 energy: -113.2302030310 Total CC2 energy: -113.2364269700 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4467882440 12.1577265668 2 0.4707593273 12.8100129258 3 0.5063719994 13.7790830276 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.789638726057390 @@ 1 2 -112.765667642706234 @@ 1 3 -112.730054970659012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6416 % Double Excitation Contribution : 3.3584 % ||T1||/||T2|| : 5.3643 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 | 276 | | -0.626508 | | 2 2 | 2 1 | 277 | | -0.279216 | | 3 3 | 1 1 | 307 | | 0.626504 | | 3 3 | 2 1 | 308 | | 0.279221 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.050654 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.039781 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.050653 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.039781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.036652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6964 % Double Excitation Contribution : 4.3036 % ||T1||/||T2|| : 4.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.941602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064158 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.046304 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.047438 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.064435 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.047438 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.064435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5878 % Double Excitation Contribution : 3.4122 % ||T1||/||T2|| : 5.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.944553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.048364 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069245 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.040230 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.046437 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.046437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036944 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3758900910 10.2284896863 2 0.4076227679 11.0919797489 3 0.4426806702 12.0459537983 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.860536879037156 @@ 1 2 -112.828804202157627 @@ 1 3 -112.793746299847356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1624 % Double Excitation Contribution (+/-): 0.3775 % / 0.4601 % ||T1||/||T2|| : 10.8808 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 | 276 | | 0.611965 | | 2 2 | 2 1 | 277 | | 0.298068 | | 3 3 | 1 1 | 307 | | 0.611950 | | 3 3 | 2 1 | 308 | | 0.298061 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0546 % Double Excitation Contribution (+/-): 0.2156 % / 0.7298 % ||T1||/||T2|| : 10.2360 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 | 276 | | -0.622345 | | 2 2 | 2 1 | 277 | | -0.291320 | | 3 3 | 1 1 | 307 | | 0.622401 | | 3 3 | 2 1 | 308 | | 0.291336 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.038950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9624 % Double Excitation Contribution (+/-): 0.3088 % / 0.7288 % ||T1||/||T2|| : 9.7659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.907719 | | 1 1 | 2 5 | 222 | | 0.349469 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026807 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020373 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3455402307 9.4026279763 2 0.5271252875 14.3438087245 3 0.5452694381 14.8375361790 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.890886739361420 @@ 2 2 -112.709301682533550 @@ 2 3 -112.691157531881913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2371 % Double Excitation Contribution : 3.7629 % ||T1||/||T2|| : 5.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897813 | | 2 1 | 2 5 | 126 | | 0.317671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.049254 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.047496 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.040915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4354 % Double Excitation Contribution : 4.5646 % ||T1||/||T2|| : 4.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.389859 | | 2 1 | 2 4 | 95 | | -0.198064 | | 2 1 | 1 5 | 125 | | -0.362449 | | 2 1 | 2 5 | 126 | | 0.781244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 32 3 3 | 88 142 | 31954 | 0.043407 | | 2 1 1 1 | 26 32 4 3 | 119 142 | 31985 | 0.042783 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.045289 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.059029 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.062527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4307 % Double Excitation Contribution : 5.5693 % ||T1||/||T2|| : 4.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.786686 | | 2 1 | 2 4 | 95 | | 0.263463 | | 2 1 | 2 5 | 126 | | 0.470353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076429 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.049033 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.089993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047199 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588723708 7.0442755439 2 0.4879200322 13.2769794612 3 0.5175756100 14.0839487811 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.977554599188423 @@ 2 2 -112.748506937767175 @@ 2 3 -112.718851360028225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3234 % Double Excitation Contribution (+/-): 0.1769 % / 0.4997 % ||T1||/||T2|| : 12.1164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.879602 | | 2 1 | 2 5 | 126 | | 0.432640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.018543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2263 % Double Excitation Contribution (+/-): 0.5240 % / 1.2498 % ||T1||/||T2|| : 7.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.875559 | | 2 1 | 2 4 | 95 | | -0.404094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.033316 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040222 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.035059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198218 Printed all double excitations greater than 0.026636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8818 % Double Excitation Contribution (+/-): 0.2890 % / 0.8292 % ||T1||/||T2|| : 9.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.430661 | | 2 1 | 2 5 | 126 | | 0.865817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026994 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024108 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.022063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021149 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3455402307 9.4026279763 2 0.5271252875 14.3438087245 3 0.5452694381 14.8375361790 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.890886739361449 @@ 3 2 -112.709301682533564 @@ 3 3 -112.691157531881927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2371 % Double Excitation Contribution : 3.7629 % ||T1||/||T2|| : 5.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897813 | | 3 1 | 2 5 | 126 | | 0.317671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.047496 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.049254 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.040915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4354 % Double Excitation Contribution : 4.5646 % ||T1||/||T2|| : 4.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.389859 | | 3 1 | 2 4 | 95 | | -0.198064 | | 3 1 | 1 5 | 125 | | -0.362449 | | 3 1 | 2 5 | 126 | | 0.781244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 3 3 | 88 142 | 31954 | 0.042783 | | 3 1 1 1 | 26 32 4 3 | 119 142 | 31985 | 0.043407 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.045289 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.059029 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.062527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4307 % Double Excitation Contribution : 5.5693 % ||T1||/||T2|| : 4.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.786686 | | 3 1 | 2 4 | 95 | | 0.263463 | | 3 1 | 2 5 | 126 | | 0.470353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.089993 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.049033 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.076429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047199 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2588723708 7.0442755439 2 0.4879200322 13.2769794612 3 0.5175756100 14.0839487811 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.977554599188451 @@ 3 2 -112.748506937767189 @@ 3 3 -112.718851360028239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3234 % Double Excitation Contribution (+/-): 0.1769 % / 0.4997 % ||T1||/||T2|| : 12.1164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.879602 | | 3 1 | 2 5 | 126 | | 0.432640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.018543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2263 % Double Excitation Contribution (+/-): 0.5240 % / 1.2498 % ||T1||/||T2|| : 7.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.875559 | | 3 1 | 2 4 | 95 | | -0.404094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035059 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040222 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.033316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198218 Printed all double excitations greater than 0.026636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8818 % Double Excitation Contribution (+/-): 0.2890 % / 0.8292 % ||T1||/||T2|| : 9.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.430661 | | 3 1 | 2 5 | 126 | | 0.865817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026994 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024108 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.022063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021149 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4355882777 11.8529599825 2 0.4467884396 12.1577318902 3 0.6657661079 18.1164173566 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.800838692289545 @@ 4 2 -112.789638530427737 @@ 4 3 -112.570660862093717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5457 % Double Excitation Contribution : 3.4543 % ||T1||/||T2|| : 5.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.622098 | | 2 3 | 2 1 | 113 | | 0.282604 | | 3 2 | 1 1 | 81 | | -0.622096 | | 3 2 | 2 1 | 82 | | -0.282604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.044893 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.044892 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.044892 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.044893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9846 % Double Excitation Contribution : 4.0154 % ||T1||/||T2|| : 4.8892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.624370 | | 2 3 | 2 1 | 113 | | 0.278270 | | 3 2 | 1 1 | 81 | | 0.624372 | | 3 2 | 2 1 | 82 | | 0.278271 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.047737 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.047737 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.053223 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.053224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0360 % Double Excitation Contribution : 4.9640 % ||T1||/||T2|| : 4.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.276175 | | 2 3 | 2 1 | 113 | | 0.623485 | | 3 2 | 1 1 | 81 | | -0.276158 | | 3 2 | 2 1 | 82 | | 0.623446 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.060601 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.055915 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.055920 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.060606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044560 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4076244053 11.0920243062 2 0.4348547972 11.8330009610 3 0.6628012483 18.0357394217 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.828802564708113 @@ 4 2 -112.801572172858457 @@ 4 3 -112.573625721740044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0546 % Double Excitation Contribution (+/-): 0.2156 % / 0.7298 % ||T1||/||T2|| : 10.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.622369 | | 2 3 | 2 1 | 113 | | 0.291326 | | 3 2 | 1 1 | 81 | | 0.622379 | | 3 2 | 2 1 | 82 | | 0.291330 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.020833 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8194 % Double Excitation Contribution (+/-): 0.2493 % / 0.9312 % ||T1||/||T2|| : 9.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.629839 | | 2 3 | 2 1 | 113 | | -0.284586 | | 3 2 | 1 1 | 81 | | 0.629843 | | 3 2 | 2 1 | 82 | | 0.284586 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025469 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.025467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4122 % Double Excitation Contribution (+/-): 0.4272 % / 1.1606 % ||T1||/||T2|| : 7.8728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.288209 | | 2 3 | 2 1 | 113 | | 0.630646 | | 3 2 | 1 1 | 81 | | -0.288220 | | 3 2 | 2 1 | 82 | | 0.630675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.029656 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.027268 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.027264 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.029652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025201 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.2364269700152590 Iter. 1: Coupled cluster CCSD energy : -113.2252320887201620 Iter. 2: Coupled cluster CCSD energy : -113.2329077105434436 Iter. 3: Coupled cluster CCSD energy : -113.2344590211574342 Iter. 4: Coupled cluster CCSD energy : -113.2344480896036885 Iter. 5: Coupled cluster CCSD energy : -113.2344703898803004 Iter. 6: Coupled cluster CCSD energy : -113.2344602246736400 Iter. 7: Coupled cluster CCSD energy : -113.2344578060733795 Iter. 8: Coupled cluster CCSD energy : -113.2344570210090353 Iter. 9: Coupled cluster CCSD energy : -113.2344567594353180 Iter. 10: Coupled cluster CCSD energy : -113.2344567320789963 Iter. 11: Coupled cluster CCSD energy : -113.2344566998703925 Iter. 12: Coupled cluster CCSD energy : -113.2344566964051324 CCSD energy converged to within 0.10D-07 is -113.234456696405 Final 2-norm of the CC vector function: 1.00881892D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7850474461 Total RSTAR energy: -113.2364269700 Total CCSD energy: -113.2344566964 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4317425700 11.7483129526 2 0.4711666710 12.8210973107 3 0.5050823673 13.7439903544 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.802714126385595 @@ 1 2 -112.763290025433449 @@ 1 3 -112.729374329100935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4238 % Double Excitation Contribution : 5.5762 % ||T1||/||T2|| : 4.1150 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 | 276 | | -0.614240 | | 2 2 | 2 1 | 277 | | -0.284919 | | 3 3 | 1 1 | 307 | | 0.614240 | | 3 3 | 2 1 | 308 | | 0.284919 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.061922 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059860 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.061922 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8791 % Double Excitation Contribution : 6.1209 % ||T1||/||T2|| : 3.9163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.933101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065583 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055091 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.058209 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.077491 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.058209 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.077491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.193783 Printed all double excitations greater than 0.049481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8054 % Double Excitation Contribution : 5.1946 % ||T1||/||T2|| : 4.2721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.937527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058446 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.080057 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.062306 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.054080 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.054080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045583 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3641964451 9.9102893964 2 0.3975639751 10.8182660734 3 0.4434721038 12.0674898032 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.870260251272938 @@ 1 2 -112.836892721346274 @@ 1 3 -112.790984592594882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0398 % Double Excitation Contribution (+/-): 0.3831 % / 0.5771 % ||T1||/||T2|| : 10.1558 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 | 276 | | 0.609964 | | 2 2 | 2 1 | 277 | | 0.298859 | | 3 3 | 1 1 | 307 | | 0.609964 | | 3 3 | 2 1 | 308 | | 0.298859 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8805 % Double Excitation Contribution (+/-): 0.1702 % / 0.9492 % ||T1||/||T2|| : 9.3983 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 | 276 | | -0.619321 | | 2 2 | 2 1 | 277 | | -0.294031 | | 3 3 | 1 1 | 307 | | 0.619321 | | 3 3 | 2 1 | 308 | | 0.294030 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.042451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6533 % Double Excitation Contribution (+/-): 0.2624 % / 1.0843 % ||T1||/||T2|| : 8.5590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.907854 | | 1 1 | 2 5 | 222 | | 0.345071 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.025173 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.033580 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.025173 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.033580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023209 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3432603960 9.3405905192 2 0.5264455408 14.3253118752 3 0.5475920970 14.9007389413 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.891196300420262 @@ 2 2 -112.708011155645366 @@ 2 3 -112.686864599424865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6781 % Double Excitation Contribution : 5.3219 % ||T1||/||T2|| : 4.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.892374 | | 2 1 | 2 5 | 126 | | 0.317908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.076712 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050428 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.051606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2850 % Double Excitation Contribution : 6.7150 % ||T1||/||T2|| : 3.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.407513 | | 2 1 | 1 5 | 125 | | -0.334712 | | 2 1 | 2 5 | 126 | | 0.772288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.087013 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054544 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.060177 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.082045 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.053168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5301 % Double Excitation Contribution : 7.4699 % ||T1||/||T2|| : 3.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.760358 | | 2 1 | 2 4 | 95 | | 0.278713 | | 2 1 | 2 5 | 126 | | 0.473079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.061339 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.088324 | | 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.060033 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.083102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192385 Printed all double excitations greater than 0.054662 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2570376674 6.9943507244 2 0.4903608859 13.3433984671 3 0.5161155514 14.0442185662 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.977419028994035 @@ 2 2 -112.744095810528478 @@ 2 3 -112.718341144992664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0890 % Double Excitation Contribution (+/-): 0.1554 % / 0.7557 % ||T1||/||T2|| : 10.4292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.876563 | | 2 1 | 2 5 | 126 | | 0.435464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.025925 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2112 % Double Excitation Contribution (+/-): 0.3534 % / 1.4354 % ||T1||/||T2|| : 7.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.870521 | | 2 1 | 2 4 | 95 | | -0.411250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036462 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.031663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4479 % Double Excitation Contribution (+/-): 0.2339 % / 1.3181 % ||T1||/||T2|| : 7.9643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.433145 | | 2 1 | 2 5 | 126 | | 0.867651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.046459 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026497 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029036 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024916 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3432603960 9.3405905192 2 0.5264455408 14.3253118752 3 0.5475920970 14.9007389413 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.891196300420276 @@ 3 2 -112.708011155645366 @@ 3 3 -112.686864599424865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6781 % Double Excitation Contribution : 5.3219 % ||T1||/||T2|| : 4.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.892374 | | 3 1 | 2 5 | 126 | | 0.317908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050428 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.076712 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.051606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2850 % Double Excitation Contribution : 6.7150 % ||T1||/||T2|| : 3.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.407513 | | 3 1 | 1 5 | 125 | | -0.334712 | | 3 1 | 2 5 | 126 | | 0.772288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054544 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.087013 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.060177 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.082045 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.053168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5301 % Double Excitation Contribution : 7.4699 % ||T1||/||T2|| : 3.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.760358 | | 3 1 | 2 4 | 95 | | 0.278713 | | 3 1 | 2 5 | 126 | | 0.473079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083102 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.088324 | | 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.060033 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.061339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192385 Printed all double excitations greater than 0.054662 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2570376674 6.9943507244 2 0.4903608859 13.3433984671 3 0.5161155514 14.0442185662 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.977419028994035 @@ 3 2 -112.744095810528478 @@ 3 3 -112.718341144992650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0890 % Double Excitation Contribution (+/-): 0.1554 % / 0.7557 % ||T1||/||T2|| : 10.4292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.876563 | | 3 1 | 2 5 | 126 | | 0.435464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.025925 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2112 % Double Excitation Contribution (+/-): 0.3534 % / 1.4354 % ||T1||/||T2|| : 7.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.870521 | | 3 1 | 2 4 | 95 | | -0.411250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.031663 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.036462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4479 % Double Excitation Contribution (+/-): 0.2339 % / 1.3181 % ||T1||/||T2|| : 7.9643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.433145 | | 3 1 | 2 5 | 126 | | 0.867651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026497 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.046459 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029036 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024916 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4263966877 11.6028440936 2 0.4317429133 11.7483222941 3 0.6626285565 18.0310402385 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.808060008751838 @@ 4 2 -112.802713783091960 @@ 4 3 -112.571828139939669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4491 % Double Excitation Contribution : 4.5509 % ||T1||/||T2|| : 4.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.615158 | | 2 3 | 2 1 | 113 | | 0.286411 | | 3 2 | 1 1 | 81 | | -0.615158 | | 3 2 | 2 1 | 82 | | -0.286411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.051477 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.051477 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051477 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.051477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2346 % Double Excitation Contribution : 6.7654 % ||T1||/||T2|| : 3.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.610344 | | 2 3 | 2 1 | 113 | | 0.283155 | | 3 2 | 1 1 | 81 | | 0.610344 | | 3 2 | 2 1 | 82 | | 0.283155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.080238 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.057096 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.057096 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.065966 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193116 Printed all double excitations greater than 0.052021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8879 % Double Excitation Contribution : 6.1121 % ||T1||/||T2|| : 3.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.285308 | | 2 3 | 2 1 | 113 | | 0.613343 | | 3 2 | 1 1 | 81 | | -0.285306 | | 3 2 | 2 1 | 82 | | 0.613339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.058262 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.061015 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.061016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193792 Printed all double excitations greater than 0.049445 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3975625667 10.8182277509 2 0.4202618709 11.4359072366 3 0.6594596340 17.9448094706 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.836894129671677 @@ 4 2 -112.814194825550189 @@ 4 3 -112.574997062447736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8805 % Double Excitation Contribution (+/-): 0.1702 % / 0.9494 % ||T1||/||T2|| : 9.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.619313 | | 2 3 | 2 1 | 113 | | 0.294050 | | 3 2 | 1 1 | 81 | | 0.619312 | | 3 2 | 2 1 | 82 | | 0.294050 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024482 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2165 % Double Excitation Contribution (+/-): 0.1902 % / 1.5933 % ||T1||/||T2|| : 7.4209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.624179 | | 2 3 | 2 1 | 113 | | -0.289298 | | 3 2 | 1 1 | 81 | | 0.624179 | | 3 2 | 2 1 | 82 | | 0.289298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.041135 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.031795 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.031795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2026 % Double Excitation Contribution (+/-): 0.2944 % / 1.5030 % ||T1||/||T2|| : 7.3916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.291677 | | 2 3 | 2 1 | 113 | | 0.627415 | | 3 2 | 1 1 | 81 | | -0.291686 | | 3 2 | 2 1 | 82 | | 0.627432 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027822 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027822 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.030673 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.030672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026813 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.2344566964051324 Iter. 1: Coupled cluster CC3 energy : -113.2534087295219365 Iter. 2: Coupled cluster CC3 energy : -113.2524434303453233 Iter. 3: Coupled cluster CC3 energy : -113.2529604328452706 Iter. 4: Coupled cluster CC3 energy : -113.2531215173438284 Iter. 5: Coupled cluster CC3 energy : -113.2531044206880040 Iter. 6: Coupled cluster CC3 energy : -113.2531077180342862 Iter. 7: Coupled cluster CC3 energy : -113.2531084147501019 Iter. 8: Coupled cluster CC3 energy : -113.2531084172107398 CC3 energy converged to within 0.10D-07 is -113.253108417211 Final 2-norm of the CC vector function: 4.14038308D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7850474461 Total RSTAR energy: -113.2344566964 Total CC3 energy: -113.2531084172 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.505082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4298002365 11.6954593697 2 0.4624078445 12.5827575191 3 0.4979934079 13.5510899553 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.823308180681806 @@ 1 2 -112.790700572685523 @@ 1 3 -112.755115009351670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9932 % Double Excitation Contribution : 7.0068 % ||T1||/||T2|| : 3.6431 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 | 276 | | -0.610824 | | 2 2 | 2 1 | 277 | | -0.279377 | | 3 3 | 1 1 | 307 | | 0.610824 | | 3 3 | 2 1 | 308 | | 0.279377 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070921 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067811 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070921 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067811 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056627 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192866 Printed all double excitations greater than 0.052941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1800 % Double Excitation Contribution : 7.8200 % ||T1||/||T2|| : 3.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.929226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077237 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058715 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067430 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090740 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067430 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.192021 Printed all double excitations greater than 0.055929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4985 % Double Excitation Contribution : 6.5015 % ||T1||/||T2|| : 3.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.936039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.065367 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.086597 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.064008 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.064037 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.064037 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.053895 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.053895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193389 Printed all double excitations greater than 0.050996 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= 0.497993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429817 11.695925 2 0.462434 12.583467 3 0.498012 13.551593 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.755096504528922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9960 % Double Excitation Contribution : 7.0040 % ||T1||/||T2|| : 3.6438 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 | 276 | | -0.610832 | | 2 2 | 2 1 | 277 | | -0.279387 | | 3 3 | 1 1 | 307 | | 0.610832 | | 3 3 | 2 1 | 308 | | 0.279387 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070903 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067795 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070903 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067795 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056618 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192869 Printed all double excitations greater than 0.052930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1800 % Double Excitation Contribution : 7.8200 % ||T1||/||T2|| : 3.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.929227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077237 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058720 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067429 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090740 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067429 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.192021 Printed all double excitations greater than 0.055929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4985 % Double Excitation Contribution : 6.5015 % ||T1||/||T2|| : 3.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.936041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.065365 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.086597 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.064009 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.064037 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.064037 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.053894 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.053894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193389 Printed all double excitations greater than 0.050996 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= 0.462434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429899 11.698147 2 0.462612 12.588301 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= 0.462612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429899 11.698140 2 0.462611 12.588283 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.790497498291927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0183 % Double Excitation Contribution : 6.9817 % ||T1||/||T2|| : 3.6501 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 | 276 | | -0.610892 | | 2 2 | 2 1 | 277 | | -0.279469 | | 3 3 | 1 1 | 307 | | 0.610892 | | 3 3 | 2 1 | 308 | | 0.279469 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070749 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067660 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070749 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067660 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056478 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2093 % Double Excitation Contribution : 7.7907 % ||T1||/||T2|| : 3.4403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.929299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077002 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058635 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067287 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090524 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067287 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055823 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429974 11.700178 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.823134783730069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0377 % Double Excitation Contribution : 6.9623 % ||T1||/||T2|| : 3.6556 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 | 276 | | -0.610947 | | 2 2 | 2 1 | 277 | | -0.279535 | | 3 3 | 1 1 | 307 | | 0.610947 | | 3 3 | 2 1 | 308 | | 0.279535 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070620 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067552 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070620 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067552 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056341 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192912 Printed all double excitations greater than 0.052772 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.443472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666535040 9.9771493700 2 0.3986399277 10.8475442338 3 0.4355618873 11.8522418624 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.886454913185730 @@ 1 2 -112.854468489520244 @@ 1 3 -112.817546529914210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8137 % Double Excitation Contribution (+/-): 0.5096 % / 0.6767 % ||T1||/||T2|| : 9.1267 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 | 276 | | 0.610861 | | 2 2 | 2 1 | 277 | | 0.295281 | | 3 3 | 1 1 | 307 | | 0.610861 | | 3 3 | 2 1 | 308 | | 0.295281 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6030 % Double Excitation Contribution (+/-): 0.1991 % / 1.1979 % ||T1||/||T2|| : 8.4012 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 | 276 | | -0.619976 | | 2 2 | 2 1 | 277 | | -0.290205 | | 3 3 | 1 1 | 307 | | 0.619976 | | 3 3 | 2 1 | 308 | | 0.290205 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051295 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024245 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2716 % Double Excitation Contribution (+/-): 0.3332 % / 1.3953 % ||T1||/||T2|| : 7.5403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.913435 | | 1 1 | 2 5 | 222 | | 0.325359 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029143 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039301 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029143 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039301 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.026321 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.026321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026294 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= 0.435562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366645 9.976905 2 0.398634 10.847379 3 0.435582 11.852778 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.817526841289350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8137 % Double Excitation Contribution (+/-): 0.5096 % / 0.6767 % ||T1||/||T2|| : 9.1268 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 | 276 | | 0.610862 | | 2 2 | 2 1 | 277 | | 0.295281 | | 3 3 | 1 1 | 307 | | 0.610862 | | 3 3 | 2 1 | 308 | | 0.295281 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6030 % Double Excitation Contribution (+/-): 0.1991 % / 1.1979 % ||T1||/||T2|| : 8.4012 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 | 276 | | -0.619976 | | 2 2 | 2 1 | 277 | | -0.290205 | | 3 3 | 1 1 | 307 | | 0.619976 | | 3 3 | 2 1 | 308 | | 0.290205 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051295 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024245 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2716 % Double Excitation Contribution (+/-): 0.3331 % / 1.3953 % ||T1||/||T2|| : 7.5403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.913436 | | 1 1 | 2 5 | 222 | | 0.325361 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029143 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039301 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029143 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039301 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.026321 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.026321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026294 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= 0.398634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366666 9.977479 2 0.398678 10.848576 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.854430555002509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8177 % Double Excitation Contribution (+/-): 0.5069 % / 0.6754 % ||T1||/||T2|| : 9.1422 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 | 276 | | 0.610863 | | 2 2 | 2 1 | 277 | | 0.295324 | | 3 3 | 1 1 | 307 | | 0.610863 | | 3 3 | 2 1 | 308 | | 0.295324 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6079 % Double Excitation Contribution (+/-): 0.1987 % / 1.1935 % ||T1||/||T2|| : 8.4162 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 | 276 | | -0.619988 | | 2 2 | 2 1 | 277 | | -0.290237 | | 3 3 | 1 1 | 307 | | 0.619988 | | 3 3 | 2 1 | 308 | | 0.290237 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051114 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024165 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023598 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366679 9.977844 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.886429396564125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8200 % Double Excitation Contribution (+/-): 0.5054 % / 0.6746 % ||T1||/||T2|| : 9.1513 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 | 276 | | 0.610868 | | 2 2 | 2 1 | 277 | | 0.295347 | | 3 3 | 1 1 | 307 | | 0.610868 | | 3 3 | 2 1 | 308 | | 0.295347 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3387614256 9.2181673065 2 0.5180893847 14.0979293020 3 0.5406632355 14.7121950289 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.914346991647875 @@ 2 2 -112.735019032518409 @@ 2 3 -112.712445181727944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1875 % Double Excitation Contribution : 6.8125 % ||T1||/||T2|| : 3.6985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.891137 | | 2 1 | 2 5 | 126 | | 0.303800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092687 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052285 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054551 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059267 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053722 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.052201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3351 % Double Excitation Contribution : 9.6649 % ||T1||/||T2|| : 3.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.419557 | | 2 1 | 2 4 | 95 | | -0.191903 | | 2 1 | 1 5 | 125 | | -0.310216 | | 2 1 | 2 5 | 126 | | 0.756319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116525 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067533 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072729 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.190090 Printed all double excitations greater than 0.062177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2445 % Double Excitation Contribution : 11.7555 % ||T1||/||T2|| : 2.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.723578 | | 2 1 | 2 4 | 95 | | 0.273971 | | 2 1 | 2 5 | 126 | | 0.489052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083796 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.122269 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.070706 | | 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.080494 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.109190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187877 Printed all double excitations greater than 0.068573 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= 0.540663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338785 9.218814 2 0.518119 14.098732 3 0.540685 14.712792 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.712423248697021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1881 % Double Excitation Contribution : 6.8119 % ||T1||/||T2|| : 3.6987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.891122 | | 2 1 | 2 5 | 126 | | 0.303829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092685 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052284 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054552 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059255 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053715 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193068 Printed all double excitations greater than 0.052199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3409 % Double Excitation Contribution : 9.6591 % ||T1||/||T2|| : 3.0582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.419650 | | 2 1 | 2 4 | 95 | | -0.191958 | | 2 1 | 1 5 | 125 | | -0.310279 | | 2 1 | 2 5 | 126 | | 0.756267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116494 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067513 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072696 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.190096 Printed all double excitations greater than 0.062158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2572 % Double Excitation Contribution : 11.7428 % ||T1||/||T2|| : 2.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.723590 | | 2 1 | 2 4 | 95 | | 0.273947 | | 2 1 | 2 5 | 126 | | 0.489184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083693 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.122195 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.070655 | | 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.080462 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.109081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187891 Printed all double excitations greater than 0.068536 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= 0.518119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338871 9.221138 2 0.518210 14.101224 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.734897962192477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2008 % Double Excitation Contribution : 6.7992 % ||T1||/||T2|| : 3.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.891129 | | 2 1 | 2 5 | 126 | | 0.303940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092576 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052215 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054489 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059177 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053608 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193081 Printed all double excitations greater than 0.052151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3684 % Double Excitation Contribution : 9.6316 % ||T1||/||T2|| : 3.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.419824 | | 2 1 | 2 4 | 95 | | -0.192086 | | 2 1 | 1 5 | 125 | | -0.310537 | | 2 1 | 2 5 | 126 | | 0.756211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116277 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067385 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072536 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.190125 Printed all double excitations greater than 0.062070 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339486 9.237893 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339485 9.237846 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.913623823960748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2824 % Double Excitation Contribution : 6.7176 % ||T1||/||T2|| : 3.7264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.891146 | | 2 1 | 2 5 | 126 | | 0.304652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091828 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054092 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.058652 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053023 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193166 Printed all double excitations greater than 0.051837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.516116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2543054126 6.9200022902 2 0.4879427420 13.2775974242 3 0.5087099548 13.8427020317 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.998803004562930 @@ 2 2 -112.765165675242642 @@ 2 3 -112.744398462405016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8413 % Double Excitation Contribution (+/-): 0.1942 % / 0.9646 % ||T1||/||T2|| : 9.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.879558 | | 2 1 | 2 5 | 126 | | 0.428140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032151 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023286 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023668 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2172 % Double Excitation Contribution (+/-): 0.5512 % / 2.2316 % ||T1||/||T2|| : 5.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.865929 | | 2 1 | 2 4 | 95 | | -0.409109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035140 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049886 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039317 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9953 % Double Excitation Contribution (+/-): 0.2935 % / 1.7112 % ||T1||/||T2|| : 6.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.425680 | | 2 1 | 2 5 | 126 | | 0.871782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.057095 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031482 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033503 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028317 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= 0.508710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254324 6.920510 2 0.487949 13.277761 3 0.508725 13.843122 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.744383044357903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8413 % Double Excitation Contribution (+/-): 0.1942 % / 0.9645 % ||T1||/||T2|| : 9.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.879552 | | 2 1 | 2 5 | 126 | | 0.428154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032152 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023286 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023668 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2199 % Double Excitation Contribution (+/-): 0.5506 % / 2.2295 % ||T1||/||T2|| : 5.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.865948 | | 2 1 | 2 4 | 95 | | -0.409122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035104 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049844 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039299 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.033347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9954 % Double Excitation Contribution (+/-): 0.2935 % / 1.7111 % ||T1||/||T2|| : 6.9918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.425690 | | 2 1 | 2 5 | 126 | | 0.871782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.057094 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031481 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033504 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028317 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= 0.487949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254399 6.922551 2 0.487963 13.278147 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.765145468542386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8427 % Double Excitation Contribution (+/-): 0.1940 % / 0.9633 % ||T1||/||T2|| : 9.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.879553 | | 2 1 | 2 5 | 126 | | 0.428166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032122 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023259 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023638 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2306 % Double Excitation Contribution (+/-): 0.5482 % / 2.2212 % ||T1||/||T2|| : 5.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.866006 | | 2 1 | 2 4 | 95 | | -0.409148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.034966 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049684 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039192 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033283 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255113 6.941985 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255112 6.941947 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.997996551913872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8582 % Double Excitation Contribution (+/-): 0.1919 % / 0.9499 % ||T1||/||T2|| : 9.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.879333 | | 2 1 | 2 5 | 126 | | 0.428723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.031771 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.022968 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023377 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3387614256 9.2181673065 2 0.5180893847 14.0979293020 3 0.5406632355 14.7121950289 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.914346991647889 @@ 3 2 -112.735019032518039 @@ 3 3 -112.712445181727801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1875 % Double Excitation Contribution : 6.8125 % ||T1||/||T2|| : 3.6985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.891137 | | 3 1 | 2 5 | 126 | | 0.303800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059267 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054551 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092687 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052285 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053722 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.052201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3351 % Double Excitation Contribution : 9.6649 % ||T1||/||T2|| : 3.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.419557 | | 3 1 | 2 4 | 95 | | -0.191903 | | 3 1 | 1 5 | 125 | | -0.310216 | | 3 1 | 2 5 | 126 | | 0.756319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067533 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116525 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072729 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.190090 Printed all double excitations greater than 0.062177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2445 % Double Excitation Contribution : 11.7555 % ||T1||/||T2|| : 2.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.723578 | | 3 1 | 2 4 | 95 | | 0.273971 | | 3 1 | 2 5 | 126 | | 0.489052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.109190 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.070706 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.122269 | | 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.080494 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.083796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187877 Printed all double excitations greater than 0.068573 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= 0.540663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338785 9.218814 2 0.518119 14.098732 3 0.540685 14.712792 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.712423248696879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1881 % Double Excitation Contribution : 6.8119 % ||T1||/||T2|| : 3.6987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.891122 | | 3 1 | 2 5 | 126 | | 0.303829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059255 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054552 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092685 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052284 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053715 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193068 Printed all double excitations greater than 0.052199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3409 % Double Excitation Contribution : 9.6591 % ||T1||/||T2|| : 3.0582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.419650 | | 3 1 | 2 4 | 95 | | -0.191958 | | 3 1 | 1 5 | 125 | | -0.310279 | | 3 1 | 2 5 | 126 | | 0.756267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067513 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116494 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072696 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.190096 Printed all double excitations greater than 0.062158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2572 % Double Excitation Contribution : 11.7428 % ||T1||/||T2|| : 2.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.723590 | | 3 1 | 2 4 | 95 | | 0.273947 | | 3 1 | 2 5 | 126 | | 0.489184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.109081 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.070655 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.122195 | | 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.080462 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.083693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.187891 Printed all double excitations greater than 0.068536 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= 0.518119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338871 9.221138 2 0.518210 14.101224 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.734897962192122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2008 % Double Excitation Contribution : 6.7992 % ||T1||/||T2|| : 3.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.891129 | | 3 1 | 2 5 | 126 | | 0.303940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059177 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054489 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092576 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052215 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053608 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193081 Printed all double excitations greater than 0.052151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3684 % Double Excitation Contribution : 9.6316 % ||T1||/||T2|| : 3.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.419824 | | 3 1 | 2 4 | 95 | | -0.192086 | | 3 1 | 1 5 | 125 | | -0.310537 | | 3 1 | 2 5 | 126 | | 0.756211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067385 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116277 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072536 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.190125 Printed all double excitations greater than 0.062070 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339486 9.237893 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339485 9.237846 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.913623823960762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2824 % Double Excitation Contribution : 6.7176 % ||T1||/||T2|| : 3.7264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.891146 | | 3 1 | 2 5 | 126 | | 0.304652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.058652 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054092 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091828 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053023 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193166 Printed all double excitations greater than 0.051837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.516116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2543054126 6.9200022902 2 0.4879427420 13.2775974242 3 0.5087099548 13.8427020317 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.998803004562944 @@ 3 2 -112.765165675242656 @@ 3 3 -112.744398462404575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8413 % Double Excitation Contribution (+/-): 0.1942 % / 0.9646 % ||T1||/||T2|| : 9.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.879558 | | 3 1 | 2 5 | 126 | | 0.428140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032151 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023286 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023668 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2172 % Double Excitation Contribution (+/-): 0.5512 % / 2.2316 % ||T1||/||T2|| : 5.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.865929 | | 3 1 | 2 4 | 95 | | -0.409109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042191 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039317 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049886 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9953 % Double Excitation Contribution (+/-): 0.2935 % / 1.7112 % ||T1||/||T2|| : 6.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.425680 | | 3 1 | 2 5 | 126 | | 0.871782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031482 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.057095 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033503 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028317 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= 0.508710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254324 6.920510 2 0.487949 13.277761 3 0.508725 13.843122 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.744383044357463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8413 % Double Excitation Contribution (+/-): 0.1942 % / 0.9645 % ||T1||/||T2|| : 9.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.879552 | | 3 1 | 2 5 | 126 | | 0.428154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032152 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023286 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023668 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2199 % Double Excitation Contribution (+/-): 0.5506 % / 2.2295 % ||T1||/||T2|| : 5.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.865948 | | 3 1 | 2 4 | 95 | | -0.409122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042157 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039299 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049844 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.033347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9954 % Double Excitation Contribution (+/-): 0.2935 % / 1.7111 % ||T1||/||T2|| : 6.9918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.425690 | | 3 1 | 2 5 | 126 | | 0.871782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031481 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.057094 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033504 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028317 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= 0.487949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254399 6.922551 2 0.487963 13.278147 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.765145468542400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8427 % Double Excitation Contribution (+/-): 0.1940 % / 0.9633 % ||T1||/||T2|| : 9.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.879553 | | 3 1 | 2 5 | 126 | | 0.428166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032122 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023259 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023638 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2306 % Double Excitation Contribution (+/-): 0.5482 % / 2.2212 % ||T1||/||T2|| : 5.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.866006 | | 3 1 | 2 4 | 95 | | -0.409148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042028 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039192 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049684 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.034966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033283 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255113 6.941985 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255112 6.941947 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.997996551913872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8582 % Double Excitation Contribution (+/-): 0.1919 % / 0.9499 % ||T1||/||T2|| : 9.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.879333 | | 3 1 | 2 5 | 126 | | 0.428723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.031771 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.022968 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023377 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021371 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.662629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4250484414 11.5661564477 2 0.4294098218 11.6848356436 3 0.6595275200 17.9466567445 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.828059975775204 @@ 4 2 -112.823698595446118 @@ 4 3 -112.593580897183699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1637 % Double Excitation Contribution : 5.8363 % ||T1||/||T2|| : 4.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.612108 | | 2 3 | 2 1 | 113 | | 0.281678 | | 3 2 | 1 1 | 81 | | -0.612108 | | 3 2 | 2 1 | 82 | | -0.281678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.062689 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062689 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.062689 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.062689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2307 % Double Excitation Contribution : 8.7693 % ||T1||/||T2|| : 3.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.605050 | | 2 3 | 2 1 | 113 | | 0.276535 | | 3 2 | 1 1 | 81 | | 0.605050 | | 3 2 | 2 1 | 82 | | 0.276535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.104463 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065734 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065734 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076245 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9050 % Double Excitation Contribution : 9.0950 % ||T1||/||T2|| : 3.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.289533 | | 2 3 | 2 1 | 113 | | 0.597139 | | 3 2 | 1 1 | 81 | | -0.289531 | | 3 2 | 2 1 | 82 | | 0.597135 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.062260 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.062260 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.074340 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.074209 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.060697 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.060697 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.074209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.190688 Printed all double excitations greater than 0.060316 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= 0.659528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425053 11.566285 2 0.429417 11.685034 3 0.659532 17.946777 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.593576493734687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1637 % Double Excitation Contribution : 5.8363 % ||T1||/||T2|| : 4.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.612108 | | 2 3 | 2 1 | 113 | | 0.281678 | | 3 2 | 1 1 | 81 | | -0.612108 | | 3 2 | 2 1 | 82 | | -0.281678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.062689 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062689 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.062689 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.062689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2308 % Double Excitation Contribution : 8.7692 % ||T1||/||T2|| : 3.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.605050 | | 2 3 | 2 1 | 113 | | 0.276534 | | 3 2 | 1 1 | 81 | | 0.605050 | | 3 2 | 2 1 | 82 | | 0.276534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.104463 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065734 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065734 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076245 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9078 % Double Excitation Contribution : 9.0922 % ||T1||/||T2|| : 3.1620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.289528 | | 2 3 | 2 1 | 113 | | 0.597153 | | 3 2 | 1 1 | 81 | | -0.289527 | | 3 2 | 2 1 | 82 | | 0.597149 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.062251 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.062250 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.074334 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.074191 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.060681 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.060681 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.074191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.190691 Printed all double excitations greater than 0.060306 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= 0.429417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425436 11.576691 2 0.429975 11.700217 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= 0.429975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425435 11.576670 2 0.429974 11.700186 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.823134477309665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2847 % Double Excitation Contribution : 5.7153 % ||T1||/||T2|| : 4.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.612486 | | 2 3 | 2 1 | 113 | | 0.282001 | | 3 2 | 1 1 | 81 | | -0.612486 | | 3 2 | 2 1 | 82 | | -0.282001 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.061563 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.061563 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.061563 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.061563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194201 Printed all double excitations greater than 0.047813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4320 % Double Excitation Contribution : 8.5680 % ||T1||/||T2|| : 3.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.605651 | | 2 3 | 2 1 | 113 | | 0.277115 | | 3 2 | 1 1 | 81 | | 0.605651 | | 3 2 | 2 1 | 82 | | 0.277115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101913 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.064880 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.064880 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.075150 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191240 Printed all double excitations greater than 0.058542 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425441 11.576838 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.827667437800343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2847 % Double Excitation Contribution : 5.7153 % ||T1||/||T2|| : 4.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.612486 | | 2 3 | 2 1 | 113 | | 0.282001 | | 3 2 | 1 1 | 81 | | -0.612486 | | 3 2 | 2 1 | 82 | | -0.282001 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.061563 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.061563 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.061563 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.061563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194201 Printed all double excitations greater than 0.047813 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.659460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3984528018 10.8424522797 2 0.4180409949 11.3754741272 3 0.6570374148 17.8788975353 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.854655615398215 @@ 4 2 -112.835067422331491 @@ 4 3 -112.596071002378977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5763 % Double Excitation Contribution (+/-): 0.2012 % / 1.2224 % ||T1||/||T2|| : 8.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.619965 | | 2 3 | 2 1 | 113 | | 0.289913 | | 3 2 | 1 1 | 81 | | 0.619965 | | 3 2 | 2 1 | 82 | | 0.289913 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030160 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6172 % Double Excitation Contribution (+/-): 0.2327 % / 2.1501 % ||T1||/||T2|| : 6.4006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.623704 | | 2 3 | 2 1 | 113 | | -0.284533 | | 3 2 | 1 1 | 81 | | 0.623704 | | 3 2 | 2 1 | 82 | | 0.284533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.055179 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.037570 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4090 % Double Excitation Contribution (+/-): 0.4085 % / 2.1826 % ||T1||/||T2|| : 6.1315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.291396 | | 2 3 | 2 1 | 113 | | 0.624304 | | 3 2 | 1 1 | 81 | | -0.291403 | | 3 2 | 2 1 | 82 | | 0.624317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034273 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034275 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.037314 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.034479 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.034478 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.037314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032193 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= 0.657037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398450 10.842386 2 0.418040 11.375449 3 0.657030 17.878688 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.596078696606895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5763 % Double Excitation Contribution (+/-): 0.2012 % / 1.2224 % ||T1||/||T2|| : 8.3211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.619963 | | 2 3 | 2 1 | 113 | | 0.289916 | | 3 2 | 1 1 | 81 | | 0.619963 | | 3 2 | 2 1 | 82 | | 0.289916 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030160 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6172 % Double Excitation Contribution (+/-): 0.2327 % / 2.1501 % ||T1||/||T2|| : 6.4006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.623704 | | 2 3 | 2 1 | 113 | | -0.284533 | | 3 2 | 1 1 | 81 | | 0.623704 | | 3 2 | 2 1 | 82 | | 0.284533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.055179 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.037570 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4090 % Double Excitation Contribution (+/-): 0.4085 % / 2.1826 % ||T1||/||T2|| : 6.1315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.291397 | | 2 3 | 2 1 | 113 | | 0.624304 | | 3 2 | 1 1 | 81 | | -0.291403 | | 3 2 | 2 1 | 82 | | 0.624316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034273 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034275 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.037314 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.034479 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.034478 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.037314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032193 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= 0.418040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398661 10.848110 2 0.418603 11.390756 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= 0.418603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398661 10.848122 2 0.418603 11.390760 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.834505671171740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6058 % Double Excitation Contribution (+/-): 0.1989 % / 1.1953 % ||T1||/||T2|| : 8.4100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.619993 | | 2 3 | 2 1 | 113 | | 0.290204 | | 3 2 | 1 1 | 81 | | 0.619993 | | 3 2 | 2 1 | 82 | | 0.290205 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029568 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6809 % Double Excitation Contribution (+/-): 0.2293 % / 2.0898 % ||T1||/||T2|| : 6.4900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.623820 | | 2 3 | 2 1 | 113 | | -0.284950 | | 3 2 | 1 1 | 81 | | 0.623820 | | 3 2 | 2 1 | 82 | | 0.284950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.053638 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.036926 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.036926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197667 Printed all double excitations greater than 0.030457 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398680 10.848625 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.854428790457860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6076 % Double Excitation Contribution (+/-): 0.1987 % / 1.1937 % ||T1||/||T2|| : 8.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.619998 | | 2 3 | 2 1 | 113 | | 0.290218 | | 3 2 | 1 1 | 81 | | 0.619998 | | 3 2 | 2 1 | 82 | | 0.290218 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029536 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023600 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7850474461 Total MP2 energy: -113.2302030310 Total CC2 energy: -113.2364269700 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4467882 | 12.15773 | 98058.684 | 96.64 | | ^1A1 | 2 | 0.4707593 | 12.81001 | 103319.729 | 95.70 | | ^1A1 | 3 | 0.5063720 | 13.77908 | 111135.807 | 96.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3758901 | 10.22849 | 82498.338 | 99.16 | | ^3A1 | 2 | 0.4076228 | 11.09198 | 89462.856 | 99.05 | | ^3A1 | 3 | 0.4426807 | 12.04595 | 97157.176 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3455402 | 9.40263 | 75837.314 | 96.24 | | ^1B1 | 2 | 0.5271253 | 14.34381 | 115690.627 | 95.44 | | ^1B1 | 3 | 0.5452694 | 14.83754 | 119672.808 | 94.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2588724 | 7.04428 | 56815.918 | 99.32 | | ^3B1 | 2 | 0.4879200 | 13.27698 | 107086.068 | 98.23 | | ^3B1 | 3 | 0.5175756 | 14.08395 | 113594.715 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3455402 | 9.40263 | 75837.314 | 96.24 | | ^1B2 | 2 | 0.5271253 | 14.34381 | 115690.627 | 95.44 | | ^1B2 | 3 | 0.5452694 | 14.83754 | 119672.808 | 94.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2588724 | 7.04428 | 56815.918 | 99.32 | | ^3B2 | 2 | 0.4879200 | 13.27698 | 107086.068 | 98.23 | | ^3B2 | 3 | 0.5175756 | 14.08395 | 113594.715 | 98.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4355883 | 11.85296 | 95600.576 | 96.55 | | ^1A2 | 2 | 0.4467884 | 12.15773 | 98058.727 | 95.98 | | ^1A2 | 3 | 0.6657661 | 18.11642 | 146118.770 | 95.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4076244 | 11.09202 | 89463.215 | 99.05 | | ^3A2 | 2 | 0.4348548 | 11.83300 | 95439.595 | 98.82 | | ^3A2 | 3 | 0.6628012 | 18.03574 | 145468.058 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7896387261 2 ^1A1 -112.7656676427 3 ^1A1 -112.7300549707 1 ^3A1 -112.8605368790 2 ^3A1 -112.8288042022 3 ^3A1 -112.7937462998 1 ^1B1 -112.8908867394 2 ^1B1 -112.7093016825 3 ^1B1 -112.6911575319 1 ^3B1 -112.9775545992 2 ^3B1 -112.7485069378 3 ^3B1 -112.7188513600 1 ^1B2 -112.8908867394 2 ^1B2 -112.7093016825 3 ^1B2 -112.6911575319 1 ^3B2 -112.9775545992 2 ^3B2 -112.7485069378 3 ^3B2 -112.7188513600 1 ^1A2 -112.8008386923 2 ^1A2 -112.7896385304 3 ^1A2 -112.5706608621 1 ^3A2 -112.8288025647 2 ^3A2 -112.8015721729 3 ^3A2 -112.5736257217 Total SCF energy: -112.7850474461 Total RSTAR energy: -113.2364269700 Total CCSD energy: -113.2344566964 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4317426 | 11.74831 | 94756.541 | 94.42 | | ^1A1 | 2 | 0.4711667 | 12.82110 | 103409.130 | 93.88 | | ^1A1 | 3 | 0.5050824 | 13.74399 | 110852.765 | 94.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3641964 | 9.91029 | 79931.880 | 99.04 | | ^3A1 | 2 | 0.3975640 | 10.81827 | 87255.206 | 98.88 | | ^3A1 | 3 | 0.4434721 | 12.06749 | 97330.876 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3432604 | 9.34059 | 75336.948 | 94.68 | | ^1B1 | 2 | 0.5264455 | 14.32531 | 115541.440 | 93.29 | | ^1B1 | 3 | 0.5475921 | 14.90074 | 120182.573 | 92.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2570377 | 6.99435 | 56413.247 | 99.09 | | ^3B1 | 2 | 0.4903609 | 13.34340 | 107621.774 | 98.21 | | ^3B1 | 3 | 0.5161156 | 14.04422 | 113274.269 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3432604 | 9.34059 | 75336.948 | 94.68 | | ^1B2 | 2 | 0.5264455 | 14.32531 | 115541.440 | 93.29 | | ^1B2 | 3 | 0.5475921 | 14.90074 | 120182.573 | 92.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2570377 | 6.99435 | 56413.247 | 99.09 | | ^3B2 | 2 | 0.4903609 | 13.34340 | 107621.774 | 98.21 | | ^3B2 | 3 | 0.5161156 | 14.04422 | 113274.269 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4263967 | 11.60284 | 93583.255 | 95.45 | | ^1A2 | 2 | 0.4317429 | 11.74832 | 94756.616 | 93.23 | | ^1A2 | 3 | 0.6626286 | 18.03104 | 145430.157 | 93.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3975626 | 10.81823 | 87254.897 | 98.88 | | ^3A2 | 2 | 0.4202619 | 11.43591 | 92236.818 | 98.22 | | ^3A2 | 3 | 0.6594596 | 17.94481 | 144734.659 | 98.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8027141264 2 ^1A1 -112.7632900254 3 ^1A1 -112.7293743291 1 ^3A1 -112.8702602513 2 ^3A1 -112.8368927213 3 ^3A1 -112.7909845926 1 ^1B1 -112.8911963004 2 ^1B1 -112.7080111556 3 ^1B1 -112.6868645994 1 ^3B1 -112.9774190290 2 ^3B1 -112.7440958105 3 ^3B1 -112.7183411450 1 ^1B2 -112.8911963004 2 ^1B2 -112.7080111556 3 ^1B2 -112.6868645994 1 ^3B2 -112.9774190290 2 ^3B2 -112.7440958105 3 ^3B2 -112.7183411450 1 ^1A2 -112.8080600088 2 ^1A2 -112.8027137831 3 ^1A2 -112.5718281399 1 ^3A2 -112.8368941297 2 ^3A2 -112.8141948256 3 ^3A2 -112.5749970624 Total SCF energy: -112.7850474461 Total RSTAR energy: -113.2344566964 Total CC3 energy: -113.2531084172 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4299736 | 11.70018 | 94368.304 | 93.04 | | ^1A1 | 2 | 0.4626109 | 12.58828 | 101531.360 | 92.21 | | ^1A1 | 3 | 0.4980119 | 13.55159 | 109300.980 | 93.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3666790 | 9.97784 | 80476.742 | 98.82 | | ^3A1 | 2 | 0.3986779 | 10.84858 | 87499.676 | 98.61 | | ^3A1 | 3 | 0.4355816 | 11.85278 | 95599.105 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3394846 | 9.23785 | 74508.255 | 93.28 | | ^1B1 | 2 | 0.5182105 | 14.10122 | 113734.048 | 90.37 | | ^1B1 | 3 | 0.5406852 | 14.71279 | 118666.677 | 88.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2551119 | 6.94195 | 55990.582 | 98.86 | | ^3B1 | 2 | 0.4879629 | 13.27815 | 107095.487 | 97.23 | | ^3B1 | 3 | 0.5087254 | 13.84312 | 111652.313 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3394846 | 9.23785 | 74508.255 | 93.28 | | ^1B2 | 2 | 0.5182105 | 14.10122 | 113734.048 | 90.37 | | ^1B2 | 3 | 0.5406852 | 14.71279 | 118666.677 | 88.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2551119 | 6.94195 | 55990.582 | 98.86 | | ^3B2 | 2 | 0.4879629 | 13.27815 | 107095.487 | 97.23 | | ^3B2 | 3 | 0.5087254 | 13.84312 | 111652.313 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4254410 | 11.57684 | 93373.501 | 94.28 | | ^1A2 | 2 | 0.4299739 | 11.70019 | 94368.371 | 91.43 | | ^1A2 | 3 | 0.6595319 | 17.94678 | 144750.524 | 90.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3986796 | 10.84862 | 87500.063 | 98.61 | | ^3A2 | 2 | 0.4186027 | 11.39076 | 91872.683 | 97.68 | | ^3A2 | 3 | 0.6570297 | 17.87869 | 144201.354 | 97.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8231347837 2 ^1A1 -112.7904974983 3 ^1A1 -112.7550965045 1 ^3A1 -112.8864293966 2 ^3A1 -112.8544305550 3 ^3A1 -112.8175268413 1 ^1B1 -112.9136238240 2 ^1B1 -112.7348979622 3 ^1B1 -112.7124232487 1 ^3B1 -112.9979965519 2 ^3B1 -112.7651454685 3 ^3B1 -112.7443830444 1 ^1B2 -112.9136238240 2 ^1B2 -112.7348979622 3 ^1B2 -112.7124232487 1 ^3B2 -112.9979965519 2 ^3B2 -112.7651454685 3 ^3B2 -112.7443830444 1 ^1A2 -112.8276674378 2 ^1A2 -112.8231344773 3 ^1A2 -112.5935764937 1 ^3A2 -112.8544287905 2 ^3A2 -112.8345056712 3 ^3A2 -112.5960786966 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 67335.248 17148.293 Date and time (Linux) : Wed Jan 22 18:48:51 2020 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 42 minutes 23 seconds Total wall time used in DALTON: 4 hours 45 minutes 50 seconds Date and time (Linux) : Wed Jan 22 18:48:51 2020 Host name : nazare050.cluster