************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 16:08:41 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.24308290 Isotope 1 6 : 0.00000000 0.00000000 -1.65691710 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 -1.6569171044 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.146645 0.000000 1.000000 0.000000 IC 16.146645 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 31299.32 MHz ( 1.044033 cm-1) @ Nuclear repulsion energy : 16.551724137931 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 0.00316054 0.00803329 0.02679616 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.28 seconds Total CPU time used in HERMIT: 4.59 seconds Total wall time used in HERMIT: 1.18 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 -20.682052 -11.340123 -1.412909 -0.805265 -0.516185 -0.248366 Huckel EWMO eigenvalues for symmetry : 2 -0.658336 -0.364764 Huckel EWMO eigenvalues for symmetry : 3 -0.658336 -0.364764 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 16:08:42 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.17 seconds WALL time used in FORMSUP is 0.59 seconds @ 1 -112.353219199 2.10D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.998365 @ MULPOP C 0.88; O -0.88; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.430151021 1.71D+00 -7.69D-02 5 1 1 0 Virial theorem: -V/T = 2.021016 @ MULPOP C -0.07; O 0.07; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.567969882 2.02D-01 -1.38D-01 5 1 1 0 Virial theorem: -V/T = 2.007480 @ MULPOP C 0.41; O -0.41; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.571264601 9.28D-02 -3.29D-03 5 1 1 0 Virial theorem: -V/T = 2.008627 @ MULPOP C 0.44; O -0.44; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.572560840 4.42D-02 -1.30D-03 5 1 1 0 Virial theorem: -V/T = 2.008672 @ MULPOP C 0.43; O -0.43; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.573248748 2.37D-02 -6.88D-04 5 1 1 0 Virial theorem: -V/T = 2.008592 @ MULPOP C 0.43; O -0.43; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.573437217 2.70D-03 -1.88D-04 5 1 1 0 Virial theorem: -V/T = 2.008560 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 8 -112.573439160 4.75D-04 -1.94D-06 5 1 1 0 Virial theorem: -V/T = 2.008554 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 9 -112.573439209 7.69D-05 -4.91D-08 5 1 1 0 Virial theorem: -V/T = 2.008551 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 10 -112.573439209 6.36D-06 -4.63D-10 5 1 1 0 Virial theorem: -V/T = 2.008550 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 11 -112.573439209 1.27D-06 -4.35D-12 5 1 1 0 Virial theorem: -V/T = 2.008550 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 12 -112.573439209 4.26D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -112.573439209188 4.26D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.64967140 -11.50661401 -1.29981900 -0.79908769 -0.54237638 0.18153067 0.18927625 0.36509252 0.46304497 0.54743943 0.70796403 0.78518483 0.86810768 1.20481817 1.27332465 1.55155383 1.68681234 1.85883014 1.98176228 1.98413280 2.08120060 2.41015076 2.47744766 3.42424787 3.55028448 2 B1 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758 0.96136489 1.50468581 1.77979179 1.83197643 1.97651240 2.24517180 2.51375626 3.44159325 3.83915208 3.89411579 4.15460840 4.64777344 5.03434928 6.08835511 6.11133193 6.18683028 3 B2 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758 0.96136489 1.50468581 1.77979179 1.83197643 1.97651240 2.24517180 2.51375626 3.44159325 3.83915208 3.89411579 4.15460840 4.64777344 5.03434928 6.08835511 6.11133193 6.18683028 4 A2 0.54743943 1.27332465 1.68681234 1.98176228 3.55028448 3.77334361 4.19146428 4.99056811 5.33742155 6.21763073 7.33628056 9.34122531 9.52559374 11.63286955 12.14356878 21.41693503 E(LUMO) : 0.01162864 au (symmetry 3) - E(HOMO) : -0.50931064 au (symmetry 3) ------------------------------------------ gap : 0.52093928 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.592 0.944 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.573439209188 @ Nuclear repulsion: 16.551724137931 @ Electronic energy: -129.125163347119 @ Final gradient norm: 0.000000425927 Date and time (Linux) : Wed Jan 22 16:08:43 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0021 -0.0046 -0.0034 0.0015 -0.0090 -0.0075 2 C :s 0.0000 0.0059 0.2872 0.8836 0.3255 0.3806 0.0449 3 C :s 0.0009 0.0059 0.0032 0.0203 -0.0301 0.9527 1.0125 4 C :s -0.0026 -0.0147 -0.0310 0.0061 0.0704 0.2457 -0.1795 5 C :s -0.0001 -0.0056 -0.0439 -0.1151 0.1629 -3.4393 -5.3904 6 C :pz 0.0002 0.0174 0.1668 -0.0406 -0.7015 0.0961 -0.3154 7 C :pz 0.0001 -0.0096 0.0045 0.0052 0.0030 0.2983 -0.0051 8 C :pz -0.0018 -0.0099 -0.0547 -0.0167 0.0642 -1.3288 -0.2064 9 C :pz -0.0001 -0.0042 -0.0308 -0.0142 0.1000 1.3911 -1.4836 10 C :dxx -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139 11 C :dyy -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139 12 C :dzz 0.0003 -0.0016 0.0028 0.0042 -0.0008 -0.0061 -0.0215 13 C :dxx 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797 14 C :dyy 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797 15 C :dzz -0.0013 0.0076 0.0074 -0.0082 -0.0254 0.1280 0.2764 16 C :dxx 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072 17 C :dyy 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072 18 C :dzz -0.0003 0.0016 0.0036 0.0059 -0.0127 0.7974 0.4376 22 C :fxxz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024 23 C :fyyz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024 24 C :fzzz -0.0001 0.0008 0.0050 0.0009 -0.0015 0.1623 -0.0380 26 C :g500 -0.0001 -0.0005 0.0004 0.0012 0.0009 -0.0144 -0.0042 30 C :g500 0.0001 -0.0006 0.0003 0.0011 0.0006 0.0027 -0.0131 31 O :s 1.0017 -0.0000 -0.0078 -0.0003 0.0020 -0.0108 0.0232 32 O :s 0.0058 0.0004 0.8717 -0.3674 0.1251 -0.1580 0.3417 33 O :s 0.0003 -0.0001 0.0053 -0.0063 0.0014 0.1112 -0.2784 34 O :s -0.0029 -0.0006 -0.0098 -0.0026 0.0009 0.1633 -0.3983 35 O :s -0.0019 -0.0003 -0.0279 -0.0549 0.0527 -1.5530 3.6107 36 O :pz -0.0095 -0.0003 -0.0783 -0.3692 0.6168 0.2554 -0.1988 37 O :pz 0.0067 -0.0010 0.0041 0.0061 -0.0010 0.0076 -0.1057 38 O :pz 0.0000 0.0042 -0.0228 -0.0017 -0.0188 -0.0466 0.4108 39 O :pz 0.0020 0.0003 0.0106 0.0176 0.0243 0.5339 -1.0226 43 O :dxx 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172 44 O :dyy 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172 45 O :dzz 0.0011 0.0001 -0.0006 0.0035 -0.0043 0.0125 -0.0329 46 O :dxx 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074 47 O :dyy 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074 48 O :dzz 0.0010 -0.0006 0.0106 0.0105 -0.0190 0.0755 -0.1687 52 O :fxxz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506 53 O :fyyz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506 54 O :fzzz 0.0002 -0.0004 0.0006 -0.0011 0.0051 0.0120 -0.0686 Orbital 8 9 10 11 12 13 14 1 C :s 0.0011 -0.0139 -0.0000 0.0074 -0.0597 -0.0294 0.0537 2 C :s 0.3231 -0.0746 -0.0000 0.0856 -0.8638 -0.2245 0.3134 3 C :s 0.1318 -0.4043 -0.0000 -0.0624 3.3600 0.9304 -0.8211 4 C :s 0.4550 2.0761 0.0000 -0.8006 -3.0034 -1.0034 -0.5950 5 C :s -1.8270 0.1148 0.0000 -3.0549 -7.9388 0.3998 -0.5905 6 C :pz 0.8076 -0.0975 -0.0000 0.0101 0.0450 0.9317 0.6857 7 C :pz -0.7124 -0.6997 -0.0000 0.8540 -0.0012 1.1022 4.6675 8 C :pz 3.2158 3.7817 0.0000 -4.2224 -0.2441 -4.3840 -20.2603 9 C :pz -2.0282 0.2241 -0.0000 -1.7287 -0.7903 2.0263 -0.4845 10 C :dxx 0.0188 0.0025 -0.2008 -0.0201 -0.0154 -0.0997 0.0868 11 C :dyy 0.0188 0.0025 0.2008 -0.0201 -0.0154 -0.0997 0.0868 12 C :dzz -0.0263 0.0344 -0.0000 0.0373 -0.1168 0.1708 -0.2612 13 C :dxx -0.0635 -0.0595 1.0370 0.0979 0.5068 0.6558 -0.6566 14 C :dyy -0.0635 -0.0595 -1.0370 0.0979 0.5068 0.6558 -0.6566 15 C :dzz 0.1482 -0.1790 0.0000 -0.1993 1.0348 -0.7692 1.2794 16 C :dxx 0.2636 -0.0809 -0.6499 -0.1120 2.1327 0.0509 -0.2355 17 C :dyy 0.2636 -0.0809 0.6499 -0.1120 2.1327 0.0509 -0.2355 18 C :dzz -0.0797 0.9382 -0.0000 -0.5353 1.4843 1.6764 -2.7070 19 C :fxxz -0.0178 -0.0125 -0.0001 0.0186 0.0028 0.0305 0.0926 20 C :fyyz -0.0178 -0.0125 0.0001 0.0186 0.0028 0.0305 0.0926 21 C :fzzz -0.0175 -0.0146 -0.0000 0.0099 0.0047 0.0189 0.0952 22 C :fxxz -0.3240 -0.3391 -0.0026 0.3573 0.0250 0.5036 2.0095 23 C :fyyz -0.3240 -0.3391 0.0026 0.3573 0.0250 0.5036 2.0095 24 C :fzzz -0.3528 -0.1943 0.0000 0.2951 -0.0064 0.5696 1.9858 25 C :g500 0.0081 -0.0012 -0.0966 -0.0106 0.0042 -0.0450 0.0449 26 C :g500 0.0162 -0.0024 0.0000 -0.0212 0.0085 -0.0901 0.0898 27 C :g500 -0.0029 0.0095 -0.0964 0.0123 -0.0372 0.0354 -0.0775 28 C :g500 0.0081 -0.0012 0.0966 -0.0106 0.0042 -0.0450 0.0449 29 C :g500 -0.0029 0.0095 0.0964 0.0123 -0.0372 0.0354 -0.0775 30 C :g500 -0.0136 0.0254 -0.0000 0.0088 -0.0470 0.0869 -0.1306 31 O :s 0.0249 0.0484 0.0000 0.1249 0.0233 -0.0289 -0.0035 32 O :s -0.0994 0.0362 0.0000 0.1669 0.0181 -0.1195 -0.0474 33 O :s -0.2951 -0.3857 0.0000 -1.5061 -0.3591 0.4219 -0.2136 34 O :s -0.3700 -0.0875 -0.0000 -1.9482 -0.4424 0.6145 -0.9935 35 O :s 2.6646 -0.7679 0.0000 13.0679 3.1979 -5.7171 9.1852 36 O :pz 0.5034 -0.3735 -0.0000 0.1957 -0.1670 0.4110 -0.3575 37 O :pz 0.0696 0.2939 0.0000 -0.4941 0.1793 -0.5616 0.7270 38 O :pz -0.2957 -1.3245 -0.0000 1.9466 -0.7676 2.2229 -2.6574 39 O :pz 0.0585 2.5709 0.0000 -3.5581 0.0985 0.5017 -2.8686 40 O :dxx -0.0115 -0.0154 -0.0038 -0.0499 -0.0095 0.0117 -0.0042 41 O :dyy -0.0115 -0.0154 0.0038 -0.0499 -0.0095 0.0117 -0.0042 42 O :dzz -0.0075 -0.0214 0.0000 -0.0502 -0.0091 0.0089 0.0098 43 O :dxx -0.0234 -0.0408 0.0082 -0.0958 -0.0235 0.0235 0.0019 44 O :dyy -0.0234 -0.0408 -0.0082 -0.0958 -0.0235 0.0235 0.0019 45 O :dzz -0.0157 0.0157 -0.0000 -0.1330 -0.0445 0.0641 -0.1036 46 O :dxx -0.2930 -0.2171 -0.0222 -1.4880 -0.3400 0.4284 -0.3761 47 O :dyy -0.2930 -0.2171 0.0222 -1.4880 -0.3400 0.4284 -0.3761 48 O :dzz -0.2154 -0.6206 -0.0000 -1.2393 -0.2940 0.3374 -0.2173 49 O :fxxz 0.0012 0.0150 0.0009 -0.0112 0.0026 -0.0079 0.0095 50 O :fyyz 0.0012 0.0150 -0.0009 -0.0112 0.0026 -0.0079 0.0095 52 O :fxxz 0.0332 0.1673 -0.0009 -0.2080 0.0730 -0.2191 0.2591 53 O :fyyz 0.0332 0.1673 0.0009 -0.2080 0.0730 -0.2191 0.2591 54 O :fzzz 0.0271 0.2148 0.0000 -0.2399 0.0649 -0.2129 0.2320 55 O :g500 -0.0037 -0.0049 -0.0010 -0.0166 -0.0042 0.0050 -0.0019 56 O :g500 -0.0075 -0.0098 0.0000 -0.0333 -0.0083 0.0099 -0.0037 57 O :g500 -0.0057 -0.0077 -0.0015 -0.0366 -0.0055 0.0071 -0.0074 58 O :g500 -0.0037 -0.0049 0.0010 -0.0166 -0.0042 0.0050 -0.0019 59 O :g500 -0.0057 -0.0077 0.0015 -0.0366 -0.0055 0.0071 -0.0074 60 O :g500 -0.0028 -0.0076 -0.0000 -0.0170 -0.0015 0.0011 0.0077 Orbital 15 10 C :dxx 0.0326 11 C :dyy -0.0326 13 C :dxx -0.1737 14 C :dyy 0.1737 16 C :dxx 0.1738 17 C :dyy -0.1738 19 C :fxxz 0.0116 20 C :fyyz -0.0116 22 C :fxxz -0.1014 23 C :fyyz 0.1014 25 C :g500 0.0150 27 C :g500 0.0156 28 C :g500 -0.0150 29 C :g500 -0.0156 40 O :dxx -0.0399 41 O :dyy 0.0399 43 O :dxx 0.1244 44 O :dyy -0.1244 46 O :dxx -0.5077 47 O :dyy 0.5077 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284 2 C :px -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456 3 C :px 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740 4 C :px -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083 5 C :dxz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666 6 C :dxz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514 7 C :dxz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002 8 C :fxxx -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101 9 C :fxyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101 10 C :fxzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047 11 C :fxxx -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644 12 C :fxyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644 13 C :fxzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524 14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331 15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331 16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514 17 O :px -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687 18 O :px 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905 19 O :px 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332 20 O :px -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476 21 O :dxz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546 22 O :dxz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239 23 O :dxz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095 24 O :fxxx -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023 25 O :fxyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023 26 O :fxzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028 27 O :fxxx -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767 28 O :fxyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767 29 O :fxzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756 Orbital 8 9 10 11 1 C :px 0.0463 0.0000 0.0611 -1.0288 2 C :px -0.1948 -0.0000 0.0633 2.5295 3 C :px 0.9658 -0.0000 -0.0741 -11.7078 4 C :px 0.0125 -0.0000 0.4936 1.3373 5 C :dxz -0.8444 0.0000 0.5782 0.0090 6 C :dxz 5.1134 -0.0000 -3.6122 -0.1105 7 C :dxz -0.7774 0.0000 0.9790 0.0422 8 C :fxxx -0.0085 -0.0229 0.0035 0.0956 9 C :fxyy -0.0085 0.0687 0.0035 0.0956 10 C :fxzz -0.0014 0.0000 -0.0403 0.1010 11 C :fxxx -0.1002 0.2149 -0.0967 1.6986 12 C :fxyy -0.1002 -0.6446 -0.0967 1.6986 13 C :fxzz -0.1669 0.0000 0.3040 1.6528 14 C :g500 -0.4359 0.0005 0.2931 0.0061 15 C :g500 -0.4359 -0.0014 0.2931 0.0061 16 C :g500 -0.4312 0.0000 0.3052 0.0106 17 O :px -0.4041 0.0000 -0.5110 -0.0872 18 O :px -2.0941 -0.0000 -3.1032 -0.5190 19 O :px 7.7598 0.0000 11.4160 1.8755 20 O :px -0.7851 -0.0000 -1.6749 -0.2607 21 O :dxz 0.0317 0.0000 -0.0120 0.0042 22 O :dxz -0.0897 0.0000 0.0596 -0.0357 23 O :dxz 0.5997 -0.0000 0.1619 0.0797 24 O :fxxx -0.0329 -0.0010 -0.0508 -0.0064 25 O :fxyy -0.0329 0.0030 -0.0508 -0.0064 26 O :fxzz -0.0359 0.0000 -0.0391 -0.0046 27 O :fxxx -0.8929 0.0080 -1.2980 -0.2021 28 O :fxyy -0.8929 -0.0241 -1.2980 -0.2021 29 O :fxzz -0.8722 -0.0000 -1.3864 -0.2095 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284 2 C :py -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456 3 C :py 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740 4 C :py -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083 5 C :dyz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666 6 C :dyz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514 7 C :dyz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002 8 C :fxxy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101 9 C :fyyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101 10 C :fyzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047 11 C :fxxy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644 12 C :fyyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644 13 C :fyzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524 14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331 15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331 16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514 17 O :py -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687 18 O :py 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905 19 O :py 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332 20 O :py -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476 21 O :dyz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546 22 O :dyz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239 23 O :dyz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095 24 O :fxxy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023 25 O :fyyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023 26 O :fyzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028 27 O :fxxy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767 28 O :fyyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767 29 O :fyzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756 Orbital 8 9 10 11 1 C :py 0.0463 0.0000 0.0611 -1.0288 2 C :py -0.1948 -0.0000 0.0633 2.5295 3 C :py 0.9658 -0.0000 -0.0741 -11.7078 4 C :py 0.0125 -0.0000 0.4936 1.3373 5 C :dyz -0.8444 0.0000 0.5782 0.0090 6 C :dyz 5.1134 -0.0000 -3.6122 -0.1105 7 C :dyz -0.7774 -0.0000 0.9790 0.0422 8 C :fxxy -0.0085 0.0687 0.0035 0.0956 9 C :fyyy -0.0085 -0.0229 0.0035 0.0956 10 C :fyzz -0.0014 0.0000 -0.0403 0.1010 11 C :fxxy -0.1002 -0.6446 -0.0967 1.6986 12 C :fyyy -0.1002 0.2149 -0.0967 1.6986 13 C :fyzz -0.1669 0.0000 0.3040 1.6528 14 C :g500 -0.4359 -0.0014 0.2931 0.0061 15 C :g500 -0.4359 0.0005 0.2931 0.0061 16 C :g500 -0.4312 0.0000 0.3052 0.0106 17 O :py -0.4041 -0.0000 -0.5110 -0.0872 18 O :py -2.0941 -0.0000 -3.1032 -0.5190 19 O :py 7.7598 0.0000 11.4160 1.8755 20 O :py -0.7851 0.0000 -1.6749 -0.2607 21 O :dyz 0.0317 0.0000 -0.0120 0.0042 22 O :dyz -0.0897 -0.0000 0.0596 -0.0357 23 O :dyz 0.5997 -0.0000 0.1619 0.0797 24 O :fxxy -0.0329 0.0030 -0.0508 -0.0064 25 O :fyyy -0.0329 -0.0010 -0.0508 -0.0064 26 O :fyzz -0.0359 -0.0000 -0.0391 -0.0046 27 O :fxxy -0.8929 -0.0241 -1.2980 -0.2021 28 O :fyyy -0.8929 0.0080 -1.2980 -0.2021 29 O :fyzz -0.8722 -0.0000 -1.3864 -0.2095 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4016 -0.0652 -1.1513 0.1311 0.8776 2.5313 -0.2751 2 C :dxy 2.0740 0.3475 6.9538 -0.7788 -3.8593 -11.5419 1.2523 3 C :dxy -1.2997 -0.3475 -1.2256 0.2599 0.4051 1.0019 -0.2594 4 C :fxyz -0.0001 -0.0231 -0.0048 -0.1043 -0.0261 0.0168 -0.0131 5 C :fxyz -0.0051 0.2028 0.0712 1.0574 0.3153 -0.1506 -0.1492 6 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316 7 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316 8 C :g500 -0.1928 -0.0312 -0.5955 0.0633 0.3010 1.2789 -0.1062 9 O :dxy -0.0076 0.0798 -0.0065 -0.0177 0.0173 0.0049 -0.0163 10 O :dxy 0.0164 -0.2487 0.0343 0.0349 -0.2477 -0.0380 -0.9722 11 O :dxy -0.0443 1.0155 -0.0063 -0.5201 0.0245 0.0460 0.8058 12 O :fxyz 0.0017 -0.0009 0.0036 0.0045 -0.0778 0.0346 0.0156 13 O :fxyz -0.0018 -0.0021 -0.0316 -0.0652 0.9125 -0.4298 -0.1841 14 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361 15 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361 16 O :g500 -0.0030 0.0150 -0.0029 -0.0020 0.0017 0.0061 -0.0403 Orbital 8 9 10 1 C :dxy -0.0000 -0.1220 0.0068 2 C :dxy 0.0000 0.5603 0.0344 3 C :dxy -0.0000 0.0318 -0.0587 4 C :fxyz -0.0000 0.1592 1.1855 5 C :fxyz 0.0000 0.1077 -0.6387 6 C :g500 -0.2887 -0.1637 0.0145 7 C :g500 0.2887 -0.1637 0.0145 8 C :g500 -0.0000 0.5891 -0.1213 9 O :dxy 0.0000 -0.0164 -0.0338 10 O :dxy -0.0000 0.0764 0.0924 11 O :dxy 0.0000 -0.2051 0.1811 12 O :fxyz 0.0000 -0.0175 0.0023 13 O :fxyz 0.0000 0.4480 -0.1537 14 O :g500 -0.0012 -0.0118 -0.0169 15 O :g500 0.0012 -0.0118 -0.0169 16 O :g500 0.0000 0.0511 -0.0196 Total CPU time used in SIRIUS : 2.69 seconds Total wall time used in SIRIUS : 0.97 seconds Date and time (Linux) : Wed Jan 22 16:08:43 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6497 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5066 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -113.0255573604034112 Iter. 1: Coupled cluster CC2 energy : -113.0193617775997268 Iter. 2: Coupled cluster CC2 energy : -113.0503138377640795 Iter. 3: Coupled cluster CC2 energy : -113.0839262004631109 Iter. 4: Coupled cluster CC2 energy : -113.0842425899464274 Iter. 5: Coupled cluster CC2 energy : -113.0826392353882426 Iter. 6: Coupled cluster CC2 energy : -113.0836071745821272 Iter. 7: Coupled cluster CC2 energy : -113.0834800916715750 Iter. 8: Coupled cluster CC2 energy : -113.0834505205332903 Iter. 9: Coupled cluster CC2 energy : -113.0834550777996554 Iter. 10: Coupled cluster CC2 energy : -113.0834465999870986 Iter. 11: Coupled cluster CC2 energy : -113.0834468663307177 Iter. 12: Coupled cluster CC2 energy : -113.0834448994102956 Iter. 13: Coupled cluster CC2 energy : -113.0834438605676695 Iter. 14: Coupled cluster CC2 energy : -113.0834434588430781 Iter. 15: Coupled cluster CC2 energy : -113.0834433248905100 Iter. 16: Coupled cluster CC2 energy : -113.0834433107518038 Iter. 17: Coupled cluster CC2 energy : -113.0834433168751332 CC2 energy converged to within 0.10D-07 is -113.083443316875 Final 2-norm of the CC vector function: 5.91014671D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5734392092 Total MP2 energy: -113.0255573604 Total CC2 energy: -113.0834433169 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2079779252 5.6593672301 2 0.2422541917 6.5920718859 3 0.4490100600 12.2181852575 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.875465391665315 @@ 1 2 -112.841189125207308 @@ 1 3 -112.634433256850272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7141 % Double Excitation Contribution : 8.2859 % ||T1||/||T2|| : 3.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.660544 | | 3 3 | 1 1 | 197 | | -0.660544 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.132713 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067173 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.132713 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191535 Printed all double excitations greater than 0.057570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0368 % Double Excitation Contribution : 13.9632 % ||T1||/||T2|| : 2.4823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.199661 | | 2 2 | 1 1 | 166 | | 0.605392 | | 3 3 | 1 1 | 197 | | 0.605392 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.134527 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.224724 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.134527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.185512 Printed all double excitations greater than 0.074735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0109 % Double Excitation Contribution : 7.9891 % ||T1||/||T2|| : 3.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.815300 | | 1 1 | 2 3 | 112 | | -0.386807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | -0.067031 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.103481 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.103481 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.064041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.191845 Printed all double excitations greater than 0.056530 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1511612564 4.1133070261 2 0.1764398981 4.8011738574 3 0.3656852168 9.9508009349 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.932282060456359 @@ 1 2 -112.907003418767758 @@ 1 3 -112.717758100052848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8083 % Double Excitation Contribution (+/-): 1.4378 % / 0.7539 % ||T1||/||T2|| : 6.6804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.678920 | | 3 3 | 1 1 | 197 | | 0.678920 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.092390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3880 % Double Excitation Contribution (+/-): 0.4555 % / 2.1565 % ||T1||/||T2|| : 6.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.679907 | | 3 3 | 1 1 | 197 | | 0.679907 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.107341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.032324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1822 % Double Excitation Contribution (+/-): 0.6028 % / 1.2150 % ||T1||/||T2|| : 7.3493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.502730 | | 1 1 | 2 3 | 112 | | 0.636118 | | 1 1 | 3 3 | 113 | | -0.525681 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | -0.028239 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.027999 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.035008 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | -0.028239 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.027999 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.035008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198174 Printed all double excitations greater than 0.026965 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2152669851 5.8577126400 2 0.4099530518 11.1553900014 3 0.4378711535 11.9150801913 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.868176331747875 @@ 2 2 -112.673490265043469 @@ 2 3 -112.645572163413007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4800 % Double Excitation Contribution : 7.5200 % ||T1||/||T2|| : 3.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.937528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.107015 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.055002 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.069892 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.061581 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.126871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192333 Printed all double excitations greater than 0.054845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5811 % Double Excitation Contribution : 8.4189 % ||T1||/||T2|| : 3.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.555787 | | 1 2 | 2 1 | 95 | | 0.599429 | | 1 2 | 3 1 | 96 | | -0.379336 | | 2 1 | 1 2 | 32 | | 0.290702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.098036 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.078636 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.078082 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.104493 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.085283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191396 Printed all double excitations greater than 0.058031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4443 % Double Excitation Contribution : 12.5557 % ||T1||/||T2|| : 2.6390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.640391 | | 2 1 | 1 2 | 32 | | -0.624321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.133857 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.112141 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.099319 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.159474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.187023 Printed all double excitations greater than 0.070868 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1702937989 4.6339299905 2 0.3420530587 9.3077372011 3 0.3866346585 10.5208642403 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.913149517973892 @@ 2 2 -112.741390258152023 @@ 2 3 -112.696808658411442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2798 % Double Excitation Contribution (+/-): 0.5011 % / 1.2191 % ||T1||/||T2|| : 7.5585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.946878 | | 2 1 | 2 3 | 64 | | -0.202196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039026 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.050741 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.038412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6716 % Double Excitation Contribution (+/-): 0.8544 % / 2.4739 % ||T1||/||T2|| : 5.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.211943 | | 2 1 | 1 2 | 32 | | -0.888586 | | 2 1 | 2 2 | 33 | | 0.212151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.039673 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.062867 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.080928 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.065828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8072 % Double Excitation Contribution (+/-): 0.5620 % / 1.6308 % ||T1||/||T2|| : 6.6786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.522082 | | 1 2 | 2 1 | 95 | | 0.658639 | | 1 2 | 3 1 | 96 | | -0.464866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.047761 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.036951 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.041835 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | -0.039992 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | 0.031609 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | -0.035546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029616 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2152669851 5.8577126400 2 0.4099530518 11.1553900014 3 0.4378711535 11.9150801913 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.868176331747847 @@ 3 2 -112.673490265043469 @@ 3 3 -112.645572163412993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4800 % Double Excitation Contribution : 7.5200 % ||T1||/||T2|| : 3.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.937528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.126871 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.061581 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.069892 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.107015 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.055002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192333 Printed all double excitations greater than 0.054845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5811 % Double Excitation Contribution : 8.4189 % ||T1||/||T2|| : 3.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.555787 | | 1 3 | 2 1 | 111 | | 0.599429 | | 1 3 | 3 1 | 112 | | -0.379336 | | 3 1 | 1 2 | 32 | | 0.290702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.078082 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.104493 | | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.078636 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.098036 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.085283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191396 Printed all double excitations greater than 0.058031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4443 % Double Excitation Contribution : 12.5557 % ||T1||/||T2|| : 2.6390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.640391 | | 3 1 | 1 2 | 32 | | -0.624321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.159474 | | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.099319 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.112141 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.133857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.187023 Printed all double excitations greater than 0.070868 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1702937989 4.6339299905 2 0.3420530587 9.3077372011 3 0.3866346585 10.5208642403 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.913149517973864 @@ 3 2 -112.741390258152009 @@ 3 3 -112.696808658411456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2798 % Double Excitation Contribution (+/-): 0.5011 % / 1.2191 % ||T1||/||T2|| : 7.5585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.946878 | | 3 1 | 2 3 | 64 | | -0.202196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.038412 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.050741 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6716 % Double Excitation Contribution (+/-): 0.8544 % / 2.4739 % ||T1||/||T2|| : 5.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.211943 | | 3 1 | 1 2 | 32 | | -0.888586 | | 3 1 | 2 2 | 33 | | 0.212151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.039673 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.065828 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.080928 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.062867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8072 % Double Excitation Contribution (+/-): 0.5620 % / 1.6308 % ||T1||/||T2|| : 6.6786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.522082 | | 1 3 | 2 1 | 111 | | 0.658639 | | 1 3 | 3 1 | 112 | | -0.464866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | -0.039992 | | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.041835 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.047761 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | -0.035546 | | 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | -0.031609 | | 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.036951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029616 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972594225 5.3677019360 2 0.2079788062 5.6593912024 3 0.5173632860 14.0781711505 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.886183894325811 @@ 4 2 -112.875464510698734 @@ 4 3 -112.566080030909319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1649 % Double Excitation Contribution : 9.8351 % ||T1||/||T2|| : 3.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.654942 | | 3 2 | 1 1 | 49 | | 0.654959 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.118025 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.118026 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.118024 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.118025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.189910 Printed all double excitations greater than 0.062722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4003 % Double Excitation Contribution : 11.5997 % ||T1||/||T2|| : 2.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.648479 | | 3 2 | 1 1 | 49 | | 0.648521 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.134698 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.125890 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.125892 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.134695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.188043 Printed all double excitations greater than 0.068117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5304 % Double Excitation Contribution : 12.4696 % ||T1||/||T2|| : 2.6494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.636368 | | 3 2 | 2 1 | 50 | | 0.636657 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.145793 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.136888 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.136822 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.145720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.187115 Printed all double excitations greater than 0.070625 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1764372634 4.8011021637 2 0.1956795125 5.3247103957 3 0.5186881737 14.1142231791 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.907006053461231 @@ 4 2 -112.887763804409730 @@ 4 3 -112.564755143199008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3880 % Double Excitation Contribution (+/-): 0.4556 % / 2.1564 % ||T1||/||T2|| : 6.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.679950 | | 3 2 | 1 1 | 49 | | 0.679869 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.055964 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051368 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051361 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.055975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.032323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7903 % Double Excitation Contribution (+/-): 0.4984 % / 2.7113 % ||T1||/||T2|| : 5.4914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.678729 | | 3 2 | 1 1 | 49 | | -0.678726 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.065579 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056366 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.056364 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.065581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6600 % Double Excitation Contribution (+/-): 1.1809 % / 3.1591 % ||T1||/||T2|| : 4.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.667937 | | 3 2 | 2 1 | 50 | | 0.668640 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.074512 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.055270 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.069861 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.055208 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.069783 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.074431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195612 Printed all double excitations greater than 0.041665 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0834433168751332 Iter. 1: Coupled cluster CCSD energy : -112.9409280338625337 Iter. 2: Coupled cluster CCSD energy : -112.9900774782926760 Iter. 3: Coupled cluster CCSD energy : -113.0053114425882370 Iter. 4: Coupled cluster CCSD energy : -113.0043551164120714 Iter. 5: Coupled cluster CCSD energy : -113.0033158695072046 Iter. 6: Coupled cluster CCSD energy : -113.0027858565956933 Iter. 7: Coupled cluster CCSD energy : -113.0024527121335183 Iter. 8: Coupled cluster CCSD energy : -113.0024400450281234 Iter. 9: Coupled cluster CCSD energy : -113.0024293199202674 Iter. 10: Coupled cluster CCSD energy : -113.0024337431826638 Iter. 11: Coupled cluster CCSD energy : -113.0024279884103038 Iter. 12: Coupled cluster CCSD energy : -113.0024284605930518 Iter. 13: Coupled cluster CCSD energy : -113.0024278843442147 Iter. 14: Coupled cluster CCSD energy : -113.0024277445222936 Iter. 15: Coupled cluster CCSD energy : -113.0024276856420897 Iter. 16: Coupled cluster CCSD energy : -113.0024277351324997 Iter. 17: Coupled cluster CCSD energy : -113.0024277283652623 CCSD energy converged to within 0.10D-07 is -113.002427728365 Final 2-norm of the CC vector function: 8.83738924D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5734392092 Total RSTAR energy: -113.0834433169 Total CCSD energy: -113.0024277284 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557792486 4.2389689850 2 0.2675660227 7.2808418459 3 0.4701141794 12.7924575593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.846648479787120 @@ 1 2 -112.734861705640071 @@ 1 3 -112.532313548923241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5900 % Double Excitation Contribution : 8.4100 % ||T1||/||T2|| : 3.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.661257 | | 3 3 | 1 1 | 197 | | -0.661257 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.137018 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.137018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.191405 Printed all double excitations greater than 0.058000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2544 % Double Excitation Contribution : 8.7456 % ||T1||/||T2|| : 3.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | -0.228535 | | 1 1 | 3 3 | 113 | | 0.303834 | | 2 2 | 1 1 | 166 | | 0.584774 | | 3 3 | 1 1 | 197 | | 0.584774 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.118048 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.122538 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.118048 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.072059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6215 % Double Excitation Contribution : 9.3785 % ||T1||/||T2|| : 3.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.204884 | | 1 1 | 1 3 | 111 | | 0.848618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | -0.063936 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.077587 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.077587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8822 Printed all single excitations greater than 0.190391 Printed all double excitations greater than 0.061249 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1061569022 2.8886762536 2 0.1322161468 3.5977843702 3 0.3446551493 9.3785436881 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.896270826119235 @@ 1 2 -112.870211581535102 @@ 1 3 -112.657772579045229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3476 % Double Excitation Contribution (+/-): 0.8414 % / 0.8111 % ||T1||/||T2|| : 7.7147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.681003 | | 3 3 | 1 1 | 197 | | 0.681003 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.064723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9056 % Double Excitation Contribution (+/-): 0.2681 % / 1.8263 % ||T1||/||T2|| : 6.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.682686 | | 3 3 | 1 1 | 197 | | 0.682686 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.091554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4724 % Double Excitation Contribution (+/-): 0.2899 % / 1.2377 % ||T1||/||T2|| : 8.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.498380 | | 1 1 | 2 3 | 112 | | 0.587362 | | 1 1 | 3 3 | 113 | | -0.587623 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.025744 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.025744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024719 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896163959 5.1597246016 2 0.3663727312 9.9695091541 3 0.4091875473 11.1345595632 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.812811332455169 @@ 2 2 -112.636054997115636 @@ 2 3 -112.593240181077391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5510 % Double Excitation Contribution : 6.4490 % ||T1||/||T2|| : 3.8087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.940452 | | 2 1 | 2 3 | 64 | | -0.195558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.062845 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.053475 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.069424 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.091310 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.086865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193444 Printed all double excitations greater than 0.050790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5447 % Double Excitation Contribution : 10.4553 % ||T1||/||T2|| : 2.9265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.502060 | | 1 2 | 2 1 | 95 | | 0.584007 | | 1 2 | 3 1 | 96 | | -0.476868 | | 2 1 | 1 2 | 32 | | 0.223801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.100750 | | 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | 0.081583 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.114511 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.087340 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.087025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.189256 Printed all double excitations greater than 0.064669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0297 % Double Excitation Contribution : 35.9703 % ||T1||/||T2|| : 1.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.258655 | | 1 2 | 3 1 | 96 | | -0.176077 | | 2 1 | 1 2 | 32 | | -0.694417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.169755 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.369010 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.181413 | | 4 1 1 3 | 8 10 1 1 | 8 119 | 50216 | -0.149464 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.244836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.160037 Printed all double excitations greater than 0.119950 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410279687 3.8375662419 2 0.3186723011 8.6715144221 3 0.3405907841 9.2679466844 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.861399759617456 @@ 2 2 -112.683755427272942 @@ 2 3 -112.661836944271229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5586 % Double Excitation Contribution (+/-): 0.2436 % / 1.1978 % ||T1||/||T2|| : 8.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.950553 | | 2 1 | 2 3 | 64 | | -0.214462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024497 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.038238 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.040622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6942 % Double Excitation Contribution (+/-): 0.3300 % / 2.9758 % ||T1||/||T2|| : 5.4083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.341555 | | 1 2 | 2 1 | 95 | | 0.352255 | | 1 2 | 3 1 | 96 | | -0.362740 | | 2 1 | 1 2 | 32 | | -0.722877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.039916 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.075819 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.053228 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.067446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5944 % Double Excitation Contribution (+/-): 0.3299 % / 3.0757 % ||T1||/||T2|| : 5.3257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.422076 | | 1 2 | 2 1 | 95 | | 0.540728 | | 1 2 | 3 1 | 96 | | -0.457299 | | 2 1 | 1 2 | 32 | | 0.487405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.056661 | | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.041475 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.051242 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.048119 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.063228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036909 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896163959 5.1597246016 2 0.3663727312 9.9695091541 3 0.4091875473 11.1345595632 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.812811332455169 @@ 3 2 -112.636054997115622 @@ 3 3 -112.593240181077377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5510 % Double Excitation Contribution : 6.4490 % ||T1||/||T2|| : 3.8087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.940452 | | 3 1 | 2 3 | 64 | | -0.195558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.086865 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.091310 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.069424 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.062845 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.053475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193444 Printed all double excitations greater than 0.050790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5447 % Double Excitation Contribution : 10.4553 % ||T1||/||T2|| : 2.9265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.502060 | | 1 3 | 2 1 | 111 | | 0.584007 | | 1 3 | 3 1 | 112 | | -0.476868 | | 3 1 | 1 2 | 32 | | 0.223801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.087025 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.114511 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.087340 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.100750 | | 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | 0.081583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.189256 Printed all double excitations greater than 0.064669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0297 % Double Excitation Contribution : 35.9703 % ||T1||/||T2|| : 1.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.258655 | | 1 3 | 3 1 | 112 | | -0.176077 | | 3 1 | 1 2 | 32 | | -0.694417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.181413 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.369010 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.169755 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.244836 | | 2 2 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.149464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.160037 Printed all double excitations greater than 0.119950 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410279687 3.8375662419 2 0.3186723011 8.6715144221 3 0.3405907841 9.2679466844 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.861399759617441 @@ 3 2 -112.683755427272942 @@ 3 3 -112.661836944271215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5586 % Double Excitation Contribution (+/-): 0.2436 % / 1.1978 % ||T1||/||T2|| : 8.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.950553 | | 3 1 | 2 3 | 64 | | -0.214462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.040622 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.038238 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6942 % Double Excitation Contribution (+/-): 0.3300 % / 2.9758 % ||T1||/||T2|| : 5.4083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.341555 | | 1 3 | 2 1 | 111 | | 0.352255 | | 1 3 | 3 1 | 112 | | -0.362740 | | 3 1 | 1 2 | 32 | | -0.722877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.039916 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.075819 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.067446 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.053228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5944 % Double Excitation Contribution (+/-): 0.3299 % / 3.0757 % ||T1||/||T2|| : 5.3257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.422076 | | 1 3 | 2 1 | 111 | | 0.540728 | | 1 3 | 3 1 | 112 | | -0.457299 | | 3 1 | 1 2 | 32 | | 0.487405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.051242 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.041475 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.056661 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.063228 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.048119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036909 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1528384510 4.1589458124 2 0.1557797501 4.2389826326 3 0.5204175326 14.1612814289 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.849589277357538 @@ 4 2 -112.846647978247688 @@ 4 3 -112.482010195774592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0268 % Double Excitation Contribution : 8.9732 % ||T1||/||T2|| : 3.1850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.659225 | | 3 2 | 1 1 | 49 | | 0.659224 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.113042 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.113043 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.113043 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.113043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190816 Printed all double excitations greater than 0.059910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1254 % Double Excitation Contribution : 11.8746 % ||T1||/||T2|| : 2.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.648627 | | 3 2 | 1 1 | 49 | | 0.648629 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.140920 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127881 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.127881 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.140920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.187750 Printed all double excitations greater than 0.068919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6229 % Double Excitation Contribution : 9.3771 % ||T1||/||T2|| : 3.1087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.652909 | | 3 2 | 2 1 | 50 | | 0.652968 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.113169 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.081970 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.081963 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.113158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.190392 Printed all double excitations greater than 0.061244 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1322159037 3.5977777552 2 0.1469810982 3.9995591359 3 0.5189832156 14.1222516787 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.870211824629664 @@ 4 2 -112.855446630122700 @@ 4 3 -112.483444512745947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9056 % Double Excitation Contribution (+/-): 0.2681 % / 1.8264 % ||T1||/||T2|| : 6.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.682686 | | 3 2 | 1 1 | 49 | | 0.682683 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051399 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040154 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.040153 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1581 % Double Excitation Contribution (+/-): 0.2541 % / 2.5878 % ||T1||/||T2|| : 5.8470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.681217 | | 3 2 | 1 1 | 49 | | -0.681215 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.066235 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.047871 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.047871 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.066235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197138 Printed all double excitations greater than 0.033716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1635 % Double Excitation Contribution (+/-): 0.3657 % / 2.4709 % ||T1||/||T2|| : 5.8527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.675965 | | 3 2 | 2 1 | 50 | | 0.676513 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.057224 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.044219 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.044181 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.057178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033684 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0024277283652623 Iter. 1: Coupled cluster CC3 energy : -113.0613005912232296 Iter. 2: Coupled cluster CC3 energy : -113.0531868486232270 Iter. 3: Coupled cluster CC3 energy : -113.0573832816094040 Iter. 4: Coupled cluster CC3 energy : -113.0597431054659836 Iter. 5: Coupled cluster CC3 energy : -113.0595980105481146 Iter. 6: Coupled cluster CC3 energy : -113.0597225827547305 Iter. 7: Coupled cluster CC3 energy : -113.0597565056079503 Iter. 8: Coupled cluster CC3 energy : -113.0597586019217289 Iter. 9: Coupled cluster CC3 energy : -113.0597593583680691 Iter. 10: Coupled cluster CC3 energy : -113.0597592248450383 Iter. 11: Coupled cluster CC3 energy : -113.0597598192581899 Iter. 12: Coupled cluster CC3 energy : -113.0597602365188550 Iter. 13: Coupled cluster CC3 energy : -113.0597602769286709 Iter. 14: Coupled cluster CC3 energy : -113.0597603497679273 Iter. 15: Coupled cluster CC3 energy : -113.0597603563938947 CC3 energy converged to within 0.10D-07 is -113.059760356394 Final 2-norm of the CC vector function: 9.45870666D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5734392092 Total RSTAR energy: -113.0024277284 Total CC3 energy: -113.0597603564 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.470114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709673852 4.6522592060 2 0.2760428973 7.5115093371 3 0.3984103369 10.8412967498 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.888792971196466 @@ 1 2 -112.783717459085025 @@ 1 3 -112.661350019524590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2765 % Double Excitation Contribution : 14.7235 % ||T1||/||T2|| : 2.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.637788 | | 3 3 | 1 1 | 197 | | -0.637788 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.200158 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.099102 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.200158 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.099102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.184691 Printed all double excitations greater than 0.076742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1911 % Double Excitation Contribution : 36.8089 % ||T1||/||T2|| : 1.3102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.180342 | | 1 1 | 2 3 | 112 | | -0.261040 | | 1 1 | 3 3 | 113 | | 0.300863 | | 2 2 | 1 1 | 166 | | 0.435747 | | 3 3 | 1 1 | 197 | | 0.435747 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.241614 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.125832 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.380877 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.241614 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.125832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.158986 Printed all double excitations greater than 0.121341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9078 % Double Excitation Contribution : 77.0922 % ||T1||/||T2|| : 0.5451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.159327 | | 1 1 | 2 3 | 112 | | 0.285225 | | 1 1 | 3 3 | 113 | | -0.167546 | | 2 2 | 2 1 | 167 | | 0.181040 | | 3 3 | 2 1 | 198 | | 0.181040 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.557774 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.494808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8697 Printed all single excitations greater than 0.095724 Printed all double excitations greater than 0.175604 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= 0.398410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171962 4.679328 2 0.272746 7.421793 3 0.422538 11.497853 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= 0.422538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171637 4.670478 2 0.273573 7.444301 3 0.415732 11.312647 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= 0.415732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171732 4.673072 2 0.273317 7.437337 3 0.417771 11.368136 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= 0.417771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171705 4.672328 2 0.273391 7.439348 3 0.417170 11.351777 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= 0.417170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171709 4.672439 2 0.273370 7.438775 3 0.417350 11.356670 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= 0.417350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171708 4.672406 2 0.273365 7.438642 3 0.417312 11.355624 Converged root to diff. 0.000038 for root 3 in 7 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.642448824468431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8177 % Double Excitation Contribution : 14.1823 % ||T1||/||T2|| : 2.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.639908 | | 3 3 | 1 1 | 197 | | -0.639908 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.194998 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.096427 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.194998 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.096427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.185276 Printed all double excitations greater than 0.075319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.1558 % Double Excitation Contribution : 30.8442 % ||T1||/||T2|| : 1.4974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.180255 | | 1 1 | 2 3 | 112 | | -0.256827 | | 1 1 | 3 3 | 113 | | 0.302300 | | 2 2 | 1 1 | 166 | | 0.470828 | | 3 3 | 1 1 | 197 | | 0.470828 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.225663 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.115139 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.330381 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.225663 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.115139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.166320 Printed all double excitations greater than 0.111075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1137 % Double Excitation Contribution : 73.8863 % ||T1||/||T2|| : 0.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.245915 | | 1 1 | 2 3 | 112 | | 0.329202 | | 1 1 | 3 3 | 113 | | -0.173317 | | 2 2 | 2 1 | 167 | | 0.145935 | | 3 3 | 2 1 | 198 | | 0.145935 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.393396 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.635823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.102203 Printed all double excitations greater than 0.171914 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= 0.273365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173451 4.719835 2 0.270653 7.364836 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= 0.270653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173482 4.720685 2 0.270634 7.364315 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.789126760994776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9761 % Double Excitation Contribution : 13.0239 % ||T1||/||T2|| : 2.5842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.644421 | | 3 3 | 1 1 | 197 | | -0.644421 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.183668 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.090366 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.183668 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.090366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.186522 Printed all double excitations greater than 0.072177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4641 % Double Excitation Contribution : 22.5359 % ||T1||/||T2|| : 1.8540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.178702 | | 1 1 | 2 3 | 112 | | -0.247934 | | 1 1 | 3 3 | 113 | | 0.301279 | | 2 2 | 1 1 | 166 | | 0.517772 | | 3 3 | 1 1 | 197 | | 0.517772 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.196842 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.096602 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.251365 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.196842 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.096602 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.113650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.176027 Printed all double excitations greater than 0.094944 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174470 4.747572 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174459 4.747284 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.885300881506723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5421 % Double Excitation Contribution : 12.4579 % ||T1||/||T2|| : 2.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.646619 | | 3 3 | 1 1 | 197 | | -0.646619 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.177950 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.087227 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.177950 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.087227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.187128 Printed all double excitations greater than 0.070592 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.344655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1321205935 3.5951842318 2 0.1544645802 4.2031950374 3 0.3404217330 9.2633465690 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.927639762894742 @@ 1 2 -112.905295776239839 @@ 1 3 -112.719338623432989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8800 % Double Excitation Contribution (+/-): 2.1493 % / 0.9707 % ||T1||/||T2|| : 5.5724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.675864 | | 3 3 | 1 1 | 197 | | 0.675864 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.119098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.196855 Printed all double excitations greater than 0.035327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9427 % Double Excitation Contribution (+/-): 0.3010 % / 3.7563 % ||T1||/||T2|| : 4.8628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.675726 | | 3 3 | 1 1 | 197 | | 0.675726 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.150886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195901 Printed all double excitations greater than 0.040285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8669 % Double Excitation Contribution (+/-): 0.3759 % / 1.7572 % ||T1||/||T2|| : 6.7735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.507476 | | 1 1 | 2 3 | 112 | | 0.600206 | | 1 1 | 3 3 | 113 | | -0.556964 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.032501 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.032501 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.030123 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.030123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029210 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= 0.340422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132101 3.594653 2 0.154475 4.203491 3 0.340470 9.264661 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.719290311772284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8930 % Double Excitation Contribution (+/-): 2.1367 % / 0.9703 % ||T1||/||T2|| : 5.5844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.675912 | | 3 3 | 1 1 | 197 | | 0.675912 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.118668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9580 % Double Excitation Contribution (+/-): 0.3007 % / 3.7413 % ||T1||/||T2|| : 4.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.675782 | | 3 3 | 1 1 | 197 | | 0.675782 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.150487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8682 % Double Excitation Contribution (+/-): 0.3756 % / 1.7563 % ||T1||/||T2|| : 6.7755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.507467 | | 1 1 | 2 3 | 112 | | 0.600225 | | 1 1 | 3 3 | 113 | | -0.556976 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.032487 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.032487 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.030121 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.030121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029202 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= 0.154475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131360 3.574481 2 0.154856 4.213844 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= 0.154856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131364 3.574589 2 0.154859 4.213933 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.904901168591067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3225 % Double Excitation Contribution (+/-): 1.7131 % / 0.9644 % ||T1||/||T2|| : 6.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.677549 | | 3 3 | 1 1 | 197 | | 0.677549 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.102777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4874 % Double Excitation Contribution (+/-): 0.2978 % / 3.2148 % ||T1||/||T2|| : 5.2411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.677825 | | 3 3 | 1 1 | 197 | | 0.677825 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.135228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037484 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131300 3.572855 Converged root to diff. 0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.928460346168535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3604 % Double Excitation Contribution (+/-): 1.6760 % / 0.9636 % ||T1||/||T2|| : 6.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.677692 | | 3 3 | 1 1 | 197 | | 0.677692 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.101291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.409188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1965906528 5.3495037852 2 0.3444424756 9.3727565410 3 0.3861408511 10.5074270571 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.863169703601301 @@ 2 2 -112.715317880821004 @@ 2 3 -112.673619505342302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8779 % Double Excitation Contribution : 10.1221 % ||T1||/||T2|| : 2.9798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099415 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074228 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078255 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.122286 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.127863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189608 Printed all double excitations greater than 0.063631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2819 % Double Excitation Contribution : 65.7181 % ||T1||/||T2|| : 0.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.136433 | | 2 1 | 1 2 | 32 | | -0.524188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.287599 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.556087 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.171943 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.346973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.117101 Printed all double excitations greater than 0.162133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4426 % Double Excitation Contribution : 19.5574 % ||T1||/||T2|| : 2.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.492031 | | 1 2 | 2 1 | 95 | | 0.562575 | | 1 2 | 3 1 | 96 | | -0.467147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.090612 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.123860 | | 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | 0.091742 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.104734 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.110798 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.161758 | | 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | 0.111967 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.175880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.179380 Printed all double excitations greater than 0.088447 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= 0.386141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196754 5.353946 2 0.345671 9.406183 3 0.386304 10.511858 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= 0.386304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196752 5.353902 2 0.345661 9.405912 3 0.386302 10.511812 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.673458344058758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0201 % Double Excitation Contribution : 9.9799 % ||T1||/||T2|| : 3.0034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.098369 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.072441 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078159 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.120630 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.126860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189758 Printed all double excitations greater than 0.063182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8281 % Double Excitation Contribution : 65.1719 % ||T1||/||T2|| : 0.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.141555 | | 2 1 | 1 2 | 32 | | -0.525879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.282672 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.552453 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.175095 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.347101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.118031 Printed all double excitations greater than 0.161458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4957 % Double Excitation Contribution : 19.5043 % ||T1||/||T2|| : 2.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.491304 | | 1 2 | 2 1 | 95 | | 0.563267 | | 1 2 | 3 1 | 96 | | -0.466667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.092228 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.123005 | | 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | 0.091153 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.109895 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.109502 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.158646 | | 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | 0.111108 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.176313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.179439 Printed all double excitations greater than 0.088327 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= 0.345661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197050 5.361991 2 0.347696 9.461283 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= 0.347696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197033 5.361542 2 0.347598 9.458630 Converged root to diff. 0.000098 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.712162106080171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2356 % Double Excitation Contribution : 9.7644 % ||T1||/||T2|| : 3.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.928012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.096748 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.069733 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078008 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.118100 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.125289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.189985 Printed all double excitations greater than 0.062496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7440 % Double Excitation Contribution : 64.2560 % ||T1||/||T2|| : 0.7458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.150341 | | 1 2 | 2 1 | 95 | | -0.125997 | | 2 1 | 1 2 | 32 | | -0.528210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.275021 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.546550 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.179832 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.346695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.119573 Printed all double excitations greater than 0.160320 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198165 5.392355 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198154 5.392047 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.861606268158695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8824 % Double Excitation Contribution : 9.1176 % ||T1||/||T2|| : 3.1572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.931217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.091590 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.061703 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.077472 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.110475 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.120167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190665 Printed all double excitations greater than 0.060391 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.340591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1474330507 4.0118573881 2 0.3011746631 8.1953794719 3 0.3466014812 9.4315060715 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.912327305683831 @@ 2 2 -112.758585693296041 @@ 2 3 -112.713158875235678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6092 % Double Excitation Contribution (+/-): 0.4149 % / 1.9760 % ||T1||/||T2|| : 6.3895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.941870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.042083 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.060813 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.053381 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.038745 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8261 % Double Excitation Contribution (+/-): 3.6628 % / 17.5110 % ||T1||/||T2|| : 1.9295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.802015 | | 2 1 | 2 2 | 33 | | 0.183641 | | 2 1 | 1 3 | 63 | | 0.264581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.169853 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.228330 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.137066 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.252584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.177568 Printed all double excitations greater than 0.092030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9682 % Double Excitation Contribution (+/-): 2.7910 % / 17.2409 % ||T1||/||T2|| : 1.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.475281 | | 1 2 | 2 1 | 95 | | 0.503853 | | 1 2 | 3 1 | 96 | | -0.482496 | | 2 1 | 1 2 | 32 | | -0.221249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.135501 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.239712 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.094199 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.102200 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.243586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.178850 Printed all double excitations greater than 0.089514 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= 0.346601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147372 4.010191 2 0.300941 8.189027 3 0.346465 9.427790 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= 0.346465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147373 4.010212 2 0.300943 8.189071 3 0.346466 9.427820 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.713294350203469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6031 % Double Excitation Contribution (+/-): 0.4160 % / 1.9809 % ||T1||/||T2|| : 6.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.941810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.042177 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.060908 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.053516 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.038787 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7059 % Double Excitation Contribution (+/-): 3.7016 % / 17.5925 % ||T1||/||T2|| : 1.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.801153 | | 2 1 | 2 2 | 33 | | 0.183440 | | 2 1 | 1 3 | 63 | | 0.265682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.170854 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.229292 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.137112 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.253081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.177433 Printed all double excitations greater than 0.092291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4284 % Double Excitation Contribution (+/-): 2.8630 % / 17.7086 % ||T1||/||T2|| : 1.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.472952 | | 1 2 | 2 1 | 95 | | 0.500292 | | 1 2 | 3 1 | 96 | | -0.479793 | | 2 1 | 1 2 | 32 | | -0.227771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.137406 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.244211 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.094692 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.103218 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.246989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.178245 Printed all double excitations greater than 0.090712 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= 0.300943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147828 4.022607 2 0.302626 8.234869 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= 0.302626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147816 4.022284 2 0.302571 8.233365 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.757189767522817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6468 % Double Excitation Contribution (+/-): 0.4084 % / 1.9448 % ||T1||/||T2|| : 6.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.942240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.041500 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.060135 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.052589 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.038466 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5604 % Double Excitation Contribution (+/-): 3.4130 % / 17.0267 % ||T1||/||T2|| : 1.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.807197 | | 2 1 | 2 2 | 33 | | 0.184887 | | 2 1 | 1 3 | 63 | | 0.257525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.163275 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.222697 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.136630 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.249457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.178393 Printed all double excitations greater than 0.090420 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149246 4.061182 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149234 4.060856 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.910526649381609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7733 % Double Excitation Contribution (+/-): 0.3866 % / 1.8401 % ||T1||/||T2|| : 6.6265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.943498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039520 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.057908 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.049826 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.037367 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029844 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.409188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1965906528 5.3495037852 2 0.3444424756 9.3727565410 3 0.3861408511 10.5074270571 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.863169703601315 @@ 3 2 -112.715317880821004 @@ 3 3 -112.673619505342316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8779 % Double Excitation Contribution : 10.1221 % ||T1||/||T2|| : 2.9798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.127863 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.122286 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078255 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099415 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.074228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189608 Printed all double excitations greater than 0.063631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2819 % Double Excitation Contribution : 65.7181 % ||T1||/||T2|| : 0.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.136433 | | 3 1 | 1 2 | 32 | | -0.524188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.171943 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.556087 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.287599 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.346973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.117101 Printed all double excitations greater than 0.162133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4426 % Double Excitation Contribution : 19.5574 % ||T1||/||T2|| : 2.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.492031 | | 1 3 | 2 1 | 111 | | 0.562575 | | 1 3 | 3 1 | 112 | | -0.467147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.104734 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.110798 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.123860 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.090612 | | 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | 0.091742 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.175880 | | 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | 0.111967 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.161758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.179380 Printed all double excitations greater than 0.088447 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= 0.386141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196754 5.353946 2 0.345671 9.406183 3 0.386304 10.511858 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= 0.386304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196752 5.353902 2 0.345661 9.405912 3 0.386302 10.511812 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.673458344058758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0201 % Double Excitation Contribution : 9.9799 % ||T1||/||T2|| : 3.0034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.126860 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.120630 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078159 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.098369 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.072441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189758 Printed all double excitations greater than 0.063182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8281 % Double Excitation Contribution : 65.1719 % ||T1||/||T2|| : 0.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.141555 | | 3 1 | 1 2 | 32 | | -0.525879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.175095 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.552453 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.282672 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.347101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.118031 Printed all double excitations greater than 0.161458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4957 % Double Excitation Contribution : 19.5043 % ||T1||/||T2|| : 2.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.491304 | | 1 3 | 2 1 | 111 | | 0.563267 | | 1 3 | 3 1 | 112 | | -0.466667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.109895 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.109502 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.123005 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.092228 | | 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | 0.091153 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.176313 | | 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | 0.111108 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.158646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.179439 Printed all double excitations greater than 0.088327 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= 0.345661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197050 5.361991 2 0.347696 9.461283 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= 0.347696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197033 5.361542 2 0.347598 9.458630 Converged root to diff. 0.000098 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.712162106080171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2356 % Double Excitation Contribution : 9.7644 % ||T1||/||T2|| : 3.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.928012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.125289 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.118100 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078008 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.096748 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.069733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.189985 Printed all double excitations greater than 0.062496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7440 % Double Excitation Contribution : 64.2560 % ||T1||/||T2|| : 0.7458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.150341 | | 1 3 | 2 1 | 111 | | -0.125997 | | 3 1 | 1 2 | 32 | | -0.528210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.179832 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.546550 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.275021 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.346695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.119573 Printed all double excitations greater than 0.160320 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198165 5.392355 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198154 5.392047 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.861606268158710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8824 % Double Excitation Contribution : 9.1176 % ||T1||/||T2|| : 3.1572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.931217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.120167 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.110475 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.077472 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.091590 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.061703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190665 Printed all double excitations greater than 0.060391 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.340591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1474330507 4.0118573881 2 0.3011746631 8.1953794719 3 0.3466014812 9.4315060715 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.912327305683846 @@ 3 2 -112.758585693296041 @@ 3 3 -112.713158875235678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6092 % Double Excitation Contribution (+/-): 0.4149 % / 1.9760 % ||T1||/||T2|| : 6.3895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.941870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.053381 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.060813 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038569 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.042083 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.038745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8261 % Double Excitation Contribution (+/-): 3.6628 % / 17.5110 % ||T1||/||T2|| : 1.9295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.802015 | | 3 1 | 2 2 | 33 | | 0.183641 | | 3 1 | 1 3 | 63 | | 0.264581 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.228330 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.169853 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.252584 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.137066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.177568 Printed all double excitations greater than 0.092030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9682 % Double Excitation Contribution (+/-): 2.7910 % / 17.2409 % ||T1||/||T2|| : 1.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.475281 | | 1 3 | 2 1 | 111 | | 0.503853 | | 1 3 | 3 1 | 112 | | -0.482496 | | 3 1 | 1 2 | 32 | | -0.221249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.094199 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.239712 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.135501 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.243586 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.102200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.178850 Printed all double excitations greater than 0.089514 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= 0.346601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147372 4.010191 2 0.300941 8.189027 3 0.346465 9.427790 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= 0.346465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147373 4.010212 2 0.300943 8.189071 3 0.346466 9.427820 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.713294350203469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6031 % Double Excitation Contribution (+/-): 0.4160 % / 1.9809 % ||T1||/||T2|| : 6.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.941810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.053516 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.060908 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038643 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.042177 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.038787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7059 % Double Excitation Contribution (+/-): 3.7016 % / 17.5925 % ||T1||/||T2|| : 1.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.801153 | | 3 1 | 2 2 | 33 | | 0.183440 | | 3 1 | 1 3 | 63 | | 0.265682 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.229292 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.170854 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.253081 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.137112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.177433 Printed all double excitations greater than 0.092291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4284 % Double Excitation Contribution (+/-): 2.8630 % / 17.7086 % ||T1||/||T2|| : 1.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.472952 | | 1 3 | 2 1 | 111 | | 0.500292 | | 1 3 | 3 1 | 112 | | -0.479793 | | 3 1 | 1 2 | 32 | | -0.227771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.094692 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.244211 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.137406 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.246989 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.103218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.178245 Printed all double excitations greater than 0.090712 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= 0.300943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147828 4.022607 2 0.302626 8.234869 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= 0.302626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147816 4.022284 2 0.302571 8.233365 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.757189767522831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6468 % Double Excitation Contribution (+/-): 0.4084 % / 1.9448 % ||T1||/||T2|| : 6.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.942240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.052589 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.060135 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038077 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.041500 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.038466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5604 % Double Excitation Contribution (+/-): 3.4130 % / 17.0267 % ||T1||/||T2|| : 1.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.807197 | | 3 1 | 2 2 | 33 | | 0.184887 | | 3 1 | 1 3 | 63 | | 0.257525 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.222697 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.163275 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.249457 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.136630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.178393 Printed all double excitations greater than 0.090420 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149246 4.061182 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149234 4.060856 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.910526649381623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7733 % Double Excitation Contribution (+/-): 0.3866 % / 1.8401 % ||T1||/||T2|| : 6.6265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.943498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.049826 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.057908 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036281 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039520 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.037367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029844 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.520418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1685555880 4.5866308660 2 0.1701811087 4.6308635344 3 0.4265652673 11.6074313789 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.891204768384895 @@ 4 2 -112.889579247682576 @@ 4 3 -112.633195089103083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6024 % Double Excitation Contribution : 19.3976 % ||T1||/||T2|| : 2.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.619835 | | 3 2 | 1 1 | 49 | | 0.619835 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.184928 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.184928 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.184928 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.184928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.179558 Printed all double excitations greater than 0.088085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8711 % Double Excitation Contribution : 22.1289 % ||T1||/||T2|| : 1.8759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.609358 | | 3 2 | 1 1 | 49 | | 0.609358 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.203694 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.191079 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.191079 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.203694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.176489 Printed all double excitations greater than 0.094083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3068 % Double Excitation Contribution : 98.6932 % ||T1||/||T2|| : 0.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.047349 | | 3 2 | 1 1 | 49 | | 0.047349 | | 4 1 | 1 3 | 33 | | -0.080684 | | 4 1 | 3 3 | 35 | | 0.031651 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.911534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9181 Printed all single excitations greater than 0.022863 Printed all double excitations greater than 0.198689 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= 0.426565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169470 4.611519 2 0.171586 4.669092 3 0.432592 11.771415 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= 0.432592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169414 4.609984 2 0.171502 4.666811 3 0.432230 11.761585 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= 0.432230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169421 4.610175 2 0.171510 4.667023 3 0.432252 11.762176 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.627508330283092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2165 % Double Excitation Contribution : 17.7835 % ||T1||/||T2|| : 2.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.626197 | | 3 2 | 1 1 | 49 | | 0.626197 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.175065 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.175065 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.175065 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.175065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.181347 Printed all double excitations greater than 0.084341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3530 % Double Excitation Contribution : 20.6470 % ||T1||/||T2|| : 1.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.615307 | | 3 2 | 1 1 | 49 | | 0.615307 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.195484 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.182543 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.182543 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.195484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.178161 Printed all double excitations greater than 0.090878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2563 % Double Excitation Contribution : 98.7437 % ||T1||/||T2|| : 0.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.042155 | | 3 2 | 1 1 | 49 | | 0.042155 | | 4 1 | 1 3 | 33 | | -0.083763 | | 4 1 | 3 3 | 35 | | 0.032422 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.913295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.022417 Printed all double excitations greater than 0.198740 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= 0.171510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171500 4.666759 2 0.174487 4.748043 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= 0.174487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171477 4.666125 2 0.174458 4.747234 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.885302721860484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1209 % Double Excitation Contribution : 14.8791 % ||T1||/||T2|| : 2.3918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.637492 | | 3 2 | 1 1 | 49 | | 0.637492 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.156076 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.156076 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.156076 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.156076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.184522 Printed all double excitations greater than 0.077147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1466 % Double Excitation Contribution : 17.8534 % ||T1||/||T2|| : 2.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.626374 | | 3 2 | 1 1 | 49 | | 0.626374 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.179057 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.165707 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.165707 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.179057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.181270 Printed all double excitations greater than 0.084507 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171502 4.666808 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.888258318473589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1419 % Double Excitation Contribution : 14.8581 % ||T1||/||T2|| : 2.3938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.637572 | | 3 2 | 1 1 | 49 | | 0.637572 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.155938 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.155938 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.155938 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.155938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.184545 Printed all double excitations greater than 0.077092 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.518983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1543602904 4.2003571678 2 0.1638314472 4.4580804551 3 0.3804348171 10.3521579753 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.905400066032385 @@ 4 2 -112.895928909205395 @@ 4 3 -112.679325539281052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0177 % Double Excitation Contribution (+/-): 0.3023 % / 4.6800 % ||T1||/||T2|| : 4.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.672139 | | 3 2 | 1 1 | 49 | | 0.672139 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.095862 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.079087 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.079087 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.095862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194954 Printed all double excitations greater than 0.044642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9262 % Double Excitation Contribution (+/-): 0.3119 % / 5.7619 % ||T1||/||T2|| : 3.9325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.669341 | | 3 2 | 1 1 | 49 | | -0.669342 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.108082 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.085179 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.085179 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.108081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0106 % Double Excitation Contribution (+/-): 6.3791 % / 92.6103 % ||T1||/||T2|| : 0.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.069996 | | 3 2 | 1 1 | 49 | | -0.069996 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.228118 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.873118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.020106 Printed all double excitations greater than 0.198987 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= 0.380435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154417 4.201905 2 0.165050 4.491240 3 0.389319 10.593896 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= 0.389319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154407 4.201641 2 0.164977 4.489244 3 0.388798 10.579738 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= 0.388798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154401 4.201456 2 0.164971 4.489089 3 0.388829 10.580575 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.670931385609947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7611 % Double Excitation Contribution (+/-): 0.3017 % / 3.9373 % ||T1||/||T2|| : 4.7530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.675023 | | 3 2 | 1 1 | 49 | | 0.675023 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.086373 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.069473 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.069473 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.086373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6947 % Double Excitation Contribution (+/-): 0.3064 % / 4.9989 % ||T1||/||T2|| : 4.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.672350 | | 3 2 | 1 1 | 49 | | -0.672350 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.099608 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.076245 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.076245 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.099608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194622 Printed all double excitations greater than 0.046066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8468 % Double Excitation Contribution (+/-): 6.5718 % / 92.5814 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.064074 | | 3 2 | 1 1 | 49 | | -0.064074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.231863 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.872645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.018404 Printed all double excitations greater than 0.199151 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= 0.164971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154827 4.213045 2 0.166634 4.534341 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= 0.166634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154841 4.213440 2 0.166623 4.534047 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.893137189077407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4640 % Double Excitation Contribution (+/-): 0.2981 % / 3.2378 % ||T1||/||T2|| : 5.2231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.677737 | | 3 2 | 1 1 | 49 | | 0.677737 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.076270 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.059647 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.059647 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.076270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196432 Printed all double excitations greater than 0.037608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4630 % Double Excitation Contribution (+/-): 0.2983 % / 4.2387 % ||T1||/||T2|| : 4.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.675347 | | 3 2 | 1 1 | 49 | | -0.675347 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.090238 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.066797 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.066797 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.090238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042600 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154849 4.213659 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.904911227633860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4861 % Double Excitation Contribution (+/-): 0.2979 % / 3.2160 % ||T1||/||T2|| : 5.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.677820 | | 3 2 | 1 1 | 49 | | 0.677820 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.075946 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.059311 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.059311 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.075946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037491 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5734392092 Total MP2 energy: -113.0255573604 Total CC2 energy: -113.0834433169 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2079779 | 5.65937 | 45645.878 | 91.71 | | ^1A1 | 2 | 0.2422542 | 6.59207 | 53168.649 | 86.04 | | ^1A1 | 3 | 0.4490101 | 12.21819 | 98546.316 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1511613 | 4.11331 | 33176.061 | 97.81 | | ^3A1 | 2 | 0.1764399 | 4.80117 | 38724.081 | 97.39 | | ^3A1 | 3 | 0.3656852 | 9.95080 | 80258.627 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2152670 | 5.85771 | 47245.642 | 92.48 | | ^1B1 | 2 | 0.4099531 | 11.15539 | 89974.294 | 91.58 | | ^1B1 | 3 | 0.4378712 | 11.91508 | 96101.609 | 87.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1702938 | 4.63393 | 37375.168 | 98.28 | | ^3B1 | 2 | 0.3420531 | 9.30774 | 75071.968 | 96.67 | | ^3B1 | 3 | 0.3866347 | 10.52086 | 84856.498 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2152670 | 5.85771 | 47245.642 | 92.48 | | ^1B2 | 2 | 0.4099531 | 11.15539 | 89974.294 | 91.58 | | ^1B2 | 3 | 0.4378712 | 11.91508 | 96101.609 | 87.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1702938 | 4.63393 | 37375.168 | 98.28 | | ^3B2 | 2 | 0.3420531 | 9.30774 | 75071.968 | 96.67 | | ^3B2 | 3 | 0.3866347 | 10.52086 | 84856.498 | 97.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1972594 | 5.36770 | 43293.439 | 90.16 | | ^1A2 | 2 | 0.2079788 | 5.65939 | 45646.071 | 88.40 | | ^1A2 | 3 | 0.5173633 | 14.07817 | 113548.115 | 87.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1764373 | 4.80110 | 38723.503 | 97.39 | | ^3A2 | 2 | 0.1956795 | 5.32471 | 42946.688 | 96.79 | | ^3A2 | 3 | 0.5186882 | 14.11422 | 113838.895 | 95.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8754653917 2 ^1A1 -112.8411891252 3 ^1A1 -112.6344332569 1 ^3A1 -112.9322820605 2 ^3A1 -112.9070034188 3 ^3A1 -112.7177581001 1 ^1B1 -112.8681763317 2 ^1B1 -112.6734902650 3 ^1B1 -112.6455721634 1 ^3B1 -112.9131495180 2 ^3B1 -112.7413902582 3 ^3B1 -112.6968086584 1 ^1B2 -112.8681763317 2 ^1B2 -112.6734902650 3 ^1B2 -112.6455721634 1 ^3B2 -112.9131495180 2 ^3B2 -112.7413902582 3 ^3B2 -112.6968086584 1 ^1A2 -112.8861838943 2 ^1A2 -112.8754645107 3 ^1A2 -112.5660800309 1 ^3A2 -112.9070060535 2 ^3A2 -112.8877638044 3 ^3A2 -112.5647551432 Total SCF energy: -112.5734392092 Total RSTAR energy: -113.0834433169 Total CCSD energy: -113.0024277284 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1557792 | 4.23897 | 34189.593 | 91.59 | | ^1A1 | 2 | 0.2675660 | 7.28084 | 58723.954 | 91.25 | | ^1A1 | 3 | 0.4701142 | 12.79246 | 103178.135 | 90.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1061569 | 2.88868 | 23298.747 | 98.35 | | ^3A1 | 2 | 0.1322161 | 3.59778 | 29018.090 | 97.91 | | ^3A1 | 3 | 0.3446551 | 9.37854 | 75643.061 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1896164 | 5.15972 | 41615.988 | 93.55 | | ^1B1 | 2 | 0.3663727 | 9.96951 | 80409.519 | 89.54 | | ^1B1 | 3 | 0.4091875 | 11.13456 | 89806.285 | 64.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1410280 | 3.83757 | 30952.061 | 98.56 | | ^3B1 | 2 | 0.3186723 | 8.67151 | 69940.485 | 96.69 | | ^3B1 | 3 | 0.3405908 | 9.26795 | 74751.036 | 96.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1896164 | 5.15972 | 41615.988 | 93.55 | | ^1B2 | 2 | 0.3663727 | 9.96951 | 80409.519 | 89.54 | | ^1B2 | 3 | 0.4091875 | 11.13456 | 89806.285 | 64.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1410280 | 3.83757 | 30952.061 | 98.56 | | ^3B2 | 2 | 0.3186723 | 8.67151 | 69940.485 | 96.69 | | ^3B2 | 3 | 0.3405908 | 9.26795 | 74751.036 | 96.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1528385 | 4.15895 | 33544.162 | 91.03 | | ^1A2 | 2 | 0.1557798 | 4.23898 | 34189.703 | 88.13 | | ^1A2 | 3 | 0.5204175 | 14.16128 | 114218.445 | 90.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1322159 | 3.59778 | 29018.036 | 97.91 | | ^3A2 | 2 | 0.1469811 | 3.99956 | 32258.622 | 97.16 | | ^3A2 | 3 | 0.5189832 | 14.12225 | 113903.649 | 97.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8466484798 2 ^1A1 -112.7348617056 3 ^1A1 -112.5323135489 1 ^3A1 -112.8962708261 2 ^3A1 -112.8702115815 3 ^3A1 -112.6577725790 1 ^1B1 -112.8128113325 2 ^1B1 -112.6360549971 3 ^1B1 -112.5932401811 1 ^3B1 -112.8613997596 2 ^3B1 -112.6837554273 3 ^3B1 -112.6618369443 1 ^1B2 -112.8128113325 2 ^1B2 -112.6360549971 3 ^1B2 -112.5932401811 1 ^3B2 -112.8613997596 2 ^3B2 -112.6837554273 3 ^3B2 -112.6618369443 1 ^1A2 -112.8495892774 2 ^1A2 -112.8466479782 3 ^1A2 -112.4820101958 1 ^3A2 -112.8702118246 2 ^3A2 -112.8554466301 3 ^3A2 -112.4834445127 Total SCF energy: -112.5734392092 Total RSTAR energy: -113.0024277284 Total CC3 energy: -113.0597603564 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1744595 | 4.74728 | 38289.429 | 87.54 | | ^1A1 | 2 | 0.2706336 | 7.36431 | 59397.208 | 77.46 | | ^1A1 | 3 | 0.4173115 | 11.35562 | 91589.294 | 26.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1313000 | 3.57286 | 28817.021 | 97.36 | | ^3A1 | 2 | 0.1548592 | 4.21393 | 33987.663 | 96.49 | | ^3A1 | 3 | 0.3404700 | 9.26466 | 74724.537 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1981541 | 5.39205 | 43489.795 | 90.88 | | ^1B1 | 2 | 0.3475983 | 9.45863 | 76288.997 | 35.74 | | ^1B1 | 3 | 0.3863020 | 10.51181 | 84783.491 | 80.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1492337 | 4.06086 | 32753.013 | 97.77 | | ^3B1 | 2 | 0.3025706 | 8.23336 | 66406.568 | 79.56 | | ^3B1 | 3 | 0.3464660 | 9.42782 | 76040.498 | 79.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1981541 | 5.39205 | 43489.795 | 90.88 | | ^1B2 | 2 | 0.3475983 | 9.45863 | 76288.997 | 35.74 | | ^1B2 | 3 | 0.3863020 | 10.51181 | 84783.491 | 80.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1492337 | 4.06086 | 32753.013 | 97.77 | | ^3B2 | 2 | 0.3025706 | 8.23336 | 66406.568 | 79.56 | | ^3B2 | 3 | 0.3464660 | 9.42782 | 76040.498 | 79.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1715020 | 4.66681 | 37640.346 | 85.14 | | ^1A2 | 2 | 0.1744576 | 4.74723 | 38289.025 | 82.15 | | ^1A2 | 3 | 0.4322520 | 11.76218 | 94868.353 | 1.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1548491 | 4.21366 | 33985.455 | 96.49 | | ^3A2 | 2 | 0.1666232 | 4.53405 | 36569.558 | 95.46 | | ^3A2 | 3 | 0.3888290 | 10.58057 | 85338.094 | 0.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8853008815 2 ^1A1 -112.7891267610 3 ^1A1 -112.6424488245 1 ^3A1 -112.9284603462 2 ^3A1 -112.9049011686 3 ^3A1 -112.7192903118 1 ^1B1 -112.8616062682 2 ^1B1 -112.7121621061 3 ^1B1 -112.6734583441 1 ^3B1 -112.9105266494 2 ^3B1 -112.7571897675 3 ^3B1 -112.7132943502 1 ^1B2 -112.8616062682 2 ^1B2 -112.7121621061 3 ^1B2 -112.6734583441 1 ^3B2 -112.9105266494 2 ^3B2 -112.7571897675 3 ^3B2 -112.7132943502 1 ^1A2 -112.8882583185 2 ^1A2 -112.8853027219 3 ^1A2 -112.6275083303 1 ^3A2 -112.9049112276 2 ^3A2 -112.8931371891 3 ^3A2 -112.6709313856 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 67714.280 17005.482 Date and time (Linux) : Wed Jan 22 20:52:08 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 48 minutes 42 seconds Total wall time used in DALTON: 4 hours 43 minutes 28 seconds Date and time (Linux) : Wed Jan 22 20:52:08 2020 Host name : nazare034.cluster