************************************************************************ *************** 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 09:43:25 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.95389468 Isotope 1 5 : 0.00000000 0.00000000 -1.64610532 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6461053207 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.194506 0.000000 1.000000 0.000000 IC 13.194506 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38302.23 MHz ( 1.277625 cm-1) @ Nuclear repulsion energy : 17.307692307692 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F 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 0.35452551 0.90111391 3.00579245 Time used in DERHAM is 0.14 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 4.64 seconds Total CPU time used in HERMIT: 4.99 seconds Total wall time used in HERMIT: 1.26 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 -26.384203 -7.700657 -1.704983 -0.801002 -0.404147 -0.190108 Huckel EWMO eigenvalues for symmetry : 2 -0.761039 -0.278861 Huckel EWMO eigenvalues for symmetry : 3 -0.761039 -0.278861 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:43:26 2020 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.20 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -124.004307001 1.78D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.994662 @ MULPOP B 0.46; F -0.46; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.139448763 4.24D-01 -1.35D-01 5 1 1 0 Virial theorem: -V/T = 2.005391 @ MULPOP B 0.26; F -0.26; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.150471403 1.97D-01 -1.10D-02 5 1 1 0 Virial theorem: -V/T = 1.999736 @ MULPOP B 0.29; F -0.29; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.152601216 6.19D-02 -2.13D-03 5 1 1 0 Virial theorem: -V/T = 2.002555 @ MULPOP B 0.27; F -0.27; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.152962369 1.69D-02 -3.61D-04 5 1 1 0 Virial theorem: -V/T = 2.001968 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 6 -124.153009631 3.47D-03 -4.73D-05 5 1 1 0 Virial theorem: -V/T = 2.001992 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 7 -124.153011211 4.07D-04 -1.58D-06 5 1 1 0 Virial theorem: -V/T = 2.002005 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 8 -124.153011243 6.12D-05 -3.20D-08 5 1 1 0 Virial theorem: -V/T = 2.002004 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 9 -124.153011243 6.37D-06 -6.05D-10 5 1 1 0 Virial theorem: -V/T = 2.002004 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 10 -124.153011243 1.33D-06 -7.25D-12 5 1 1 0 Virial theorem: -V/T = 2.002004 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 11 -124.153011243 3.15D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.153011243310 3.15D-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 -26.34817466 -7.73571588 -1.64253145 -0.80609045 -0.41980750 0.11883533 0.14590087 0.35890961 0.36948000 0.45235763 0.49825844 0.63220393 0.78444132 1.06777532 1.09729193 1.15091773 1.17712026 1.29359657 1.50680917 1.85436043 1.86796369 2.19402833 2.31634764 2.40206555 2.63240735 2 B1 -0.70405105 0.06563581 0.21567650 0.44067233 0.65245150 0.73035000 1.13447329 1.20769674 1.42495791 1.52561912 2.15555827 2.43796425 2.55132280 3.34776681 3.84292121 3.92141756 4.04946332 4.22231337 4.62272947 5.01205470 5.31131937 3 B2 -0.70405105 0.06563581 0.21567650 0.44067233 0.65245150 0.73035000 1.13447329 1.20769674 1.42495791 1.52561912 2.15555827 2.43796425 2.55132280 3.34776681 3.84292121 3.92141756 4.04946332 4.22231337 4.62272947 5.01205470 5.31131937 4 A2 0.36948000 1.06777532 1.17712026 1.85436043 2.40206555 3.37807439 3.50533835 3.91939576 5.00574846 5.19316616 5.54766660 11.92205906 12.09525250 14.95801392 15.49993440 31.43284862 E(LUMO) : 0.06563581 au (symmetry 3) - E(HOMO) : -0.41980750 au (symmetry 1) ------------------------------------------ gap : 0.48544331 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.567 0.960 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.153011243310 @ Nuclear repulsion: 17.307692307692 @ Electronic energy: -141.460703551002 @ Final gradient norm: 0.000000315344 Date and time (Linux) : Wed Jan 22 09:43:27 2020 Host name : nazare086.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 B :s 0.0001 0.9999 -0.0100 0.0062 -0.0015 -0.1232 -0.0931 2 B :s 0.0004 -0.0006 0.1689 -0.4644 -0.8030 -0.7421 -0.7026 3 B :s -0.0001 -0.0078 0.0077 -0.0712 0.0685 -3.8766 -2.8613 4 B :s -0.0001 0.0114 -0.0665 0.1983 -0.1299 3.7993 3.8313 5 B :s -0.0001 0.0002 -0.0371 0.1439 -0.1713 7.4437 4.1724 6 B :pz 0.0002 0.0315 0.1674 -0.3197 0.5316 0.2565 -0.0459 7 B :pz -0.0003 -0.0183 -0.0038 -0.0219 -0.0130 0.2512 -0.6605 8 B :pz 0.0003 -0.0189 -0.0806 0.1984 -0.0494 -1.7243 3.1797 9 B :pz -0.0001 -0.0079 -0.0388 0.0887 -0.0849 0.7186 -1.6026 10 B :dxx -0.0000 0.0005 -0.0028 0.0053 -0.0050 0.1589 0.1232 11 B :dyy -0.0000 0.0005 -0.0028 0.0053 -0.0050 0.1589 0.1232 12 B :dzz -0.0000 0.0005 0.0066 -0.0043 0.0017 0.1751 0.1169 13 B :dxx 0.0000 -0.0027 -0.0025 -0.0089 0.0149 -1.2689 -0.9946 14 B :dyy 0.0000 -0.0027 -0.0025 -0.0089 0.0149 -1.2689 -0.9946 15 B :dzz -0.0002 -0.0041 0.0084 -0.0493 0.0408 -1.4308 -0.9292 16 B :dxx -0.0000 -0.0005 -0.0027 -0.0072 0.0138 -1.3789 -0.8964 17 B :dyy -0.0000 -0.0005 -0.0027 -0.0072 0.0138 -1.3789 -0.8964 18 B :dzz 0.0000 -0.0008 0.0009 -0.0007 0.0264 -1.5733 -0.8473 19 B :fxxz 0.0000 0.0008 -0.0008 0.0008 -0.0006 0.0048 -0.0158 20 B :fyyz 0.0000 0.0008 -0.0008 0.0008 -0.0006 0.0048 -0.0158 21 B :fzzz -0.0000 0.0005 0.0025 -0.0030 0.0005 0.0009 -0.0175 22 B :fxxz -0.0001 0.0006 0.0011 -0.0084 -0.0022 0.1384 -0.3078 23 B :fyyz -0.0001 0.0006 0.0011 -0.0084 -0.0022 0.1384 -0.3078 24 B :fzzz -0.0001 0.0002 0.0040 -0.0125 -0.0010 0.0979 -0.3033 25 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0009 0.0512 0.0417 26 B :g500 -0.0000 0.0002 -0.0002 0.0010 -0.0018 0.1024 0.0835 27 B :g500 0.0000 0.0003 -0.0004 0.0028 -0.0023 0.1133 0.0785 28 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0009 0.0512 0.0417 29 B :g500 0.0000 0.0003 -0.0004 0.0028 -0.0023 0.1133 0.0785 30 B :g500 0.0000 0.0001 0.0006 0.0014 -0.0011 0.0581 0.0365 31 F :s 1.0017 -0.0000 -0.0086 0.0001 0.0002 -0.0012 0.0065 32 F :s 0.0069 0.0014 0.9216 0.2091 0.0811 -0.1294 0.1409 33 F :s 0.0000 -0.0008 0.0062 0.0149 -0.0025 -0.0219 -0.0515 34 F :s -0.0023 0.0017 -0.0082 0.0069 0.0089 -0.1083 0.0667 35 F :s -0.0031 0.0039 -0.0296 0.0404 0.0268 0.7884 0.1296 36 F :pz -0.0049 -0.0017 -0.0779 0.8415 -0.2545 -0.0416 -0.0828 37 F :pz 0.0027 0.0017 -0.0032 0.0088 -0.0021 -0.0327 0.0771 38 F :pz 0.0018 -0.0067 0.0040 -0.0627 0.0075 0.1774 -0.3141 39 F :pz 0.0011 -0.0007 0.0105 -0.0186 -0.0184 -0.4618 0.1962 46 F :dxx 0.0002 -0.0004 0.0038 0.0107 -0.0025 -0.0395 -0.0296 47 F :dyy 0.0002 -0.0004 0.0038 0.0107 -0.0025 -0.0395 -0.0296 48 F :dzz 0.0004 0.0011 0.0087 -0.0012 0.0004 -0.0030 -0.0215 52 F :fxxz -0.0000 0.0007 -0.0005 0.0053 -0.0007 -0.0219 0.0308 53 F :fyyz -0.0000 0.0007 -0.0005 0.0053 -0.0007 -0.0219 0.0308 54 F :fzzz -0.0001 0.0004 -0.0017 0.0078 -0.0018 -0.0249 0.0296 Orbital 8 9 10 11 12 13 14 1 B :s -0.1307 -0.0000 0.0388 -0.3085 0.0366 0.0085 -0.0000 2 B :s -0.5751 -0.0000 -0.0683 -0.7357 0.1090 0.3050 -0.0000 3 B :s -4.3279 -0.0000 1.5924 -10.6071 1.2849 -0.0661 -0.0000 4 B :s 8.0943 0.0000 -7.9215 16.2476 -0.5886 -2.2335 0.0000 5 B :s 3.9209 -0.0000 1.9962 9.6681 -2.1561 1.8305 0.0000 6 B :pz -0.2420 -0.0000 -0.4612 -0.0442 0.8906 1.2127 0.0000 7 B :pz 0.8432 -0.0000 1.0370 -0.0949 2.5017 1.2324 -0.0000 8 B :pz -2.2701 -0.0000 -8.8302 -0.1787 -9.3340 -7.0087 -0.0000 9 B :pz 1.0361 0.0000 1.2773 -0.4424 0.2638 0.9955 -0.0000 10 B :dxx 0.1625 -0.1313 -0.0840 0.4575 0.0035 -0.0779 -0.3402 11 B :dyy 0.1625 0.1313 -0.0840 0.4575 0.0035 -0.0779 0.3402 12 B :dzz 0.1955 0.0000 0.0179 0.4102 -0.2174 0.1993 0.0000 13 B :dxx -1.4001 0.7531 0.6455 -3.6117 0.0541 0.5264 2.3662 14 B :dyy -1.4001 -0.7531 0.6455 -3.6117 0.0541 0.5264 -2.3662 15 B :dzz -1.3049 -0.0000 -0.1614 -3.4717 1.6370 -1.4126 -0.0000 16 B :dxx -1.3917 -0.6629 0.1051 -2.7612 0.6640 -0.5146 -0.5675 17 B :dyy -1.3917 0.6629 0.1051 -2.7612 0.6640 -0.5146 0.5675 18 B :dzz -0.2077 0.0000 -1.5891 -3.5074 -0.2922 0.0277 -0.0000 19 B :fxxz 0.0243 0.0009 0.0066 -0.0066 0.0476 0.0258 -0.0123 20 B :fyyz 0.0243 -0.0009 0.0066 -0.0066 0.0476 0.0258 0.0123 21 B :fzzz 0.0344 0.0000 -0.0001 -0.0129 0.0679 0.0090 0.0000 22 B :fxxz 0.3003 -0.0104 0.5865 -0.0198 1.0511 0.6157 0.1278 23 B :fyyz 0.3003 0.0104 0.5865 -0.0198 1.0511 0.6157 -0.1278 24 B :fzzz 0.4803 -0.0000 0.3069 -0.0947 1.1584 0.4919 -0.0000 25 B :g500 0.0523 -0.0630 -0.0290 0.1513 0.0107 -0.0401 -0.1797 26 B :g500 0.1046 0.0000 -0.0579 0.3027 0.0215 -0.0802 0.0000 27 B :g500 0.1095 -0.0631 -0.0069 0.2856 -0.0943 0.0637 -0.1786 28 B :g500 0.0523 0.0630 -0.0290 0.1513 0.0107 -0.0401 0.1797 29 B :g500 0.1095 0.0631 -0.0069 0.2856 -0.0943 0.0637 0.1786 30 B :g500 0.0720 0.0000 -0.0026 0.1275 -0.0919 0.0924 0.0000 31 F :s -0.0166 -0.0000 0.0288 0.0195 0.0216 -0.0299 -0.0000 32 F :s -0.0061 0.0000 0.4368 0.0748 0.0421 -0.1284 0.0000 33 F :s 0.2055 -0.0000 -0.3778 -0.2440 -0.2461 0.2769 0.0000 34 F :s 0.1847 -0.0000 -0.7903 -0.2537 -0.3935 -0.1329 -0.0000 35 F :s -3.4183 0.0000 8.9020 2.9277 1.3573 0.7084 0.0000 36 F :pz -0.2669 0.0000 -0.1930 0.1386 -0.0137 0.5292 0.0000 37 F :pz -0.1793 -0.0000 0.0017 0.1049 0.0038 -0.3430 -0.0000 38 F :pz 0.7019 0.0000 0.0734 -0.4172 -0.2880 1.6777 0.0000 39 F :pz 0.8321 -0.0000 -3.0686 -0.1098 1.6903 -2.2166 -0.0000 40 F :dxx 0.0061 -0.0007 -0.0083 -0.0078 -0.0097 0.0100 0.0021 41 F :dyy 0.0061 0.0007 -0.0083 -0.0078 -0.0097 0.0100 -0.0021 42 F :dzz 0.0069 0.0000 -0.0104 -0.0055 -0.0037 0.0104 0.0000 43 F :dxx 0.0148 -0.0018 -0.0284 -0.0185 -0.0201 0.0163 0.0050 44 F :dyy 0.0148 0.0018 -0.0284 -0.0185 -0.0201 0.0163 -0.0050 45 F :dzz 0.0149 -0.0000 -0.0309 -0.0201 -0.0112 0.0229 -0.0000 46 F :dxx 0.1940 -0.0060 -0.4627 -0.2380 -0.2148 0.1258 0.0470 47 F :dyy 0.1940 0.0060 -0.4627 -0.2380 -0.2148 0.1258 -0.0470 48 F :dzz 0.0798 -0.0000 -0.2437 -0.1517 -0.3258 0.2810 0.0000 52 F :fxxz -0.0608 0.0011 -0.0302 0.0366 0.0446 -0.1776 0.0020 53 F :fyyz -0.0608 -0.0011 -0.0302 0.0366 0.0446 -0.1776 -0.0020 54 F :fzzz -0.0522 -0.0000 -0.0453 0.0294 0.0507 -0.1848 -0.0000 Orbital 15 1 B :s -0.4920 2 B :s -2.8224 3 B :s -15.7700 4 B :s 35.1131 5 B :s 5.1833 6 B :pz -0.2889 7 B :pz -0.2648 8 B :pz 7.0869 10 B :dxx 0.6962 11 B :dyy 0.6962 12 B :dzz 0.4673 13 B :dxx -5.5811 14 B :dyy -5.5811 15 B :dzz -3.9795 16 B :dxx -2.3306 17 B :dyy -2.3306 18 B :dzz -0.6103 19 B :fxxz 0.0115 20 B :fyyz 0.0115 21 B :fzzz 0.0238 22 B :fxxz -0.1793 23 B :fyyz -0.1793 24 B :fzzz 0.1652 25 B :g500 0.2343 26 B :g500 0.4686 27 B :g500 0.3636 28 B :g500 0.2343 29 B :g500 0.3636 30 B :g500 0.1569 31 F :s -0.0997 32 F :s -0.0638 33 F :s 1.3675 34 F :s 2.1804 35 F :s -17.7372 36 F :pz -0.0151 37 F :pz -0.2624 38 F :pz 1.1148 39 F :pz 3.9795 40 F :dxx 0.0394 41 F :dyy 0.0394 42 F :dzz 0.0400 43 F :dxx 0.1044 44 F :dyy 0.1044 45 F :dzz 0.0920 46 F :dxx 1.3907 47 F :dyy 1.3907 48 F :dzz 1.1288 52 F :fxxz -0.0959 53 F :fyyz -0.0959 54 F :fzzz -0.0825 55 F :g500 0.0132 56 F :g500 0.0264 57 F :g500 0.0286 58 F :g500 0.0132 59 F :g500 0.0286 60 F :g500 0.0159 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1899 -0.6167 0.6167 0.1359 1.3384 0.2912 0.0510 2 B :px -0.0022 -0.2216 -0.9395 -0.1724 2.4491 0.7197 -0.0120 3 B :px 0.0703 1.1375 4.5631 0.8176 -10.7861 -3.4692 0.0599 4 B :px 0.0300 -0.8223 -1.8338 -0.0598 1.1715 -0.1681 0.1297 5 B :dxz -0.0090 0.0143 -0.0208 0.3050 -0.0284 0.0986 0.6897 6 B :dxz -0.0275 -0.0686 0.1380 -1.7955 0.2554 -0.6960 -4.8493 7 B :dxz -0.0140 0.0272 -0.0953 1.6650 0.0004 -0.9617 1.4231 8 B :fxxx -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039 9 B :fxyy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039 10 B :fxzz -0.0046 -0.0057 -0.0240 -0.0056 0.0542 0.0234 0.0001 11 B :fxxx -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137 12 B :fxyy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137 13 B :fxzz -0.0112 -0.1161 -0.4509 -0.0497 1.1729 0.1792 0.0401 14 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628 15 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628 16 B :g500 -0.0010 0.0059 -0.0120 0.1496 -0.0134 0.0462 0.3718 17 F :px -0.9334 0.2579 -0.1074 -0.2729 0.0446 -0.3577 0.3555 18 F :px 0.0087 0.0266 -0.0027 -0.0044 -0.0686 0.7872 -0.3010 19 F :px -0.0093 -0.1296 0.0042 -0.0176 0.3481 -3.6208 1.3494 20 F :px -0.0064 0.1502 -0.0571 -0.4561 -0.2234 2.9012 -1.0138 23 F :dxz 0.0160 -0.0006 -0.0239 -0.0032 0.0225 -0.0807 0.0782 24 F :fxxx -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038 25 F :fxyy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038 26 F :fxzz -0.0007 0.0008 0.0001 0.0013 -0.0016 0.0151 -0.0032 27 F :fxxx 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228 28 F :fxyy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228 29 F :fxzz -0.0025 0.0140 0.0016 -0.0025 -0.0363 0.3768 -0.1408 Orbital 8 9 10 11 1 B :px -0.0000 0.0260 1.1174 -0.2377 2 B :px 0.0000 0.2655 -2.1134 -0.0778 3 B :px 0.0000 -1.5405 10.0334 -0.1050 4 B :px 0.0000 0.0078 -1.2416 -0.1570 5 B :dxz -0.0000 0.0489 0.0713 0.8066 6 B :dxz 0.0000 -0.3416 -0.3645 -4.0167 7 B :dxz 0.0000 -0.7232 0.0890 -0.2052 8 B :fxxx 0.0262 -0.0138 -0.0730 -0.0118 9 B :fxyy -0.0787 -0.0138 -0.0730 -0.0118 10 B :fxzz -0.0000 0.0672 -0.0765 0.0332 11 B :fxxx -0.2175 0.3507 -1.4695 0.0229 12 B :fxyy 0.6525 0.3507 -1.4695 0.0229 13 B :fxzz -0.0000 -0.9149 -1.5320 -0.5288 14 B :g500 -0.0018 0.0318 0.0302 0.3737 15 B :g500 0.0054 0.0318 0.0302 0.3737 16 B :g500 -0.0000 -0.0309 0.0168 0.3375 17 F :px -0.0000 0.1764 0.0865 0.6065 18 F :px 0.0000 -0.4797 -0.1561 1.3148 19 F :px 0.0000 2.0201 0.6523 -5.7043 20 F :px -0.0000 0.8623 -0.1949 1.9145 21 F :dxz 0.0000 0.0138 0.0040 0.0005 22 F :dxz 0.0000 -0.0015 -0.0033 -0.1176 23 F :dxz -0.0000 -0.2645 -0.0777 -1.1530 24 F :fxxx -0.0001 -0.0027 -0.0007 0.0288 25 F :fxyy 0.0002 -0.0027 -0.0007 0.0288 26 F :fxzz 0.0000 -0.0113 -0.0024 0.0270 27 F :fxxx -0.0006 -0.1994 -0.0615 0.6308 28 F :fxyy 0.0018 -0.1994 -0.0615 0.6308 29 F :fxzz -0.0000 -0.1411 -0.0475 0.6510 30 F :g500 -0.0001 0.0062 0.0026 0.0211 31 F :g500 0.0003 0.0062 0.0026 0.0211 32 F :g500 -0.0000 0.0052 0.0019 0.0207 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1899 -0.6167 0.6167 0.1359 1.3384 0.2912 0.0510 2 B :py -0.0022 -0.2216 -0.9395 -0.1724 2.4491 0.7197 -0.0120 3 B :py 0.0703 1.1375 4.5631 0.8176 -10.7861 -3.4692 0.0599 4 B :py 0.0300 -0.8223 -1.8338 -0.0598 1.1715 -0.1681 0.1297 5 B :dyz -0.0090 0.0143 -0.0208 0.3050 -0.0284 0.0986 0.6897 6 B :dyz -0.0275 -0.0686 0.1380 -1.7955 0.2554 -0.6960 -4.8493 7 B :dyz -0.0140 0.0272 -0.0953 1.6650 0.0004 -0.9617 1.4231 8 B :fxxy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039 9 B :fyyy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039 10 B :fyzz -0.0046 -0.0057 -0.0240 -0.0056 0.0542 0.0234 0.0001 11 B :fxxy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137 12 B :fyyy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137 13 B :fyzz -0.0112 -0.1161 -0.4509 -0.0497 1.1729 0.1792 0.0401 14 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628 15 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628 16 B :g500 -0.0010 0.0059 -0.0120 0.1496 -0.0134 0.0462 0.3718 17 F :py -0.9334 0.2579 -0.1074 -0.2729 0.0446 -0.3577 0.3555 18 F :py 0.0087 0.0266 -0.0027 -0.0044 -0.0686 0.7872 -0.3010 19 F :py -0.0093 -0.1296 0.0042 -0.0176 0.3481 -3.6208 1.3494 20 F :py -0.0064 0.1502 -0.0571 -0.4561 -0.2234 2.9012 -1.0138 23 F :dyz 0.0160 -0.0006 -0.0239 -0.0032 0.0225 -0.0807 0.0782 24 F :fxxy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038 25 F :fyyy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038 26 F :fyzz -0.0007 0.0008 0.0001 0.0013 -0.0016 0.0151 -0.0032 27 F :fxxy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228 28 F :fyyy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228 29 F :fyzz -0.0025 0.0140 0.0016 -0.0025 -0.0363 0.3768 -0.1408 Orbital 8 9 10 11 1 B :py -0.0000 0.0260 1.1174 -0.2377 2 B :py 0.0000 0.2655 -2.1134 -0.0778 3 B :py 0.0000 -1.5405 10.0334 -0.1050 4 B :py 0.0000 0.0078 -1.2416 -0.1570 5 B :dyz -0.0000 0.0489 0.0713 0.8066 6 B :dyz -0.0000 -0.3416 -0.3645 -4.0167 7 B :dyz 0.0000 -0.7232 0.0890 -0.2052 8 B :fxxy -0.0787 -0.0138 -0.0730 -0.0118 9 B :fyyy 0.0262 -0.0138 -0.0730 -0.0118 10 B :fyzz -0.0000 0.0672 -0.0765 0.0332 11 B :fxxy 0.6525 0.3507 -1.4695 0.0229 12 B :fyyy -0.2175 0.3507 -1.4695 0.0229 13 B :fyzz -0.0000 -0.9149 -1.5320 -0.5288 14 B :g500 0.0054 0.0318 0.0302 0.3737 15 B :g500 -0.0018 0.0318 0.0302 0.3737 16 B :g500 -0.0000 -0.0309 0.0168 0.3375 17 F :py -0.0000 0.1764 0.0865 0.6065 18 F :py 0.0000 -0.4797 -0.1561 1.3148 19 F :py 0.0000 2.0201 0.6523 -5.7043 20 F :py -0.0000 0.8623 -0.1949 1.9145 21 F :dyz 0.0000 0.0138 0.0040 0.0005 22 F :dyz 0.0000 -0.0015 -0.0033 -0.1176 23 F :dyz -0.0000 -0.2645 -0.0777 -1.1530 24 F :fxxy 0.0002 -0.0027 -0.0007 0.0288 25 F :fyyy -0.0001 -0.0027 -0.0007 0.0288 26 F :fyzz -0.0000 -0.0113 -0.0024 0.0270 27 F :fxxy 0.0018 -0.1994 -0.0615 0.6308 28 F :fyyy -0.0006 -0.1994 -0.0615 0.6308 29 F :fyzz 0.0000 -0.1411 -0.0475 0.6510 30 F :g500 0.0003 0.0062 0.0026 0.0211 31 F :g500 -0.0001 0.0062 0.0026 0.0211 32 F :g500 0.0000 0.0052 0.0019 0.0207 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2627 -0.6805 0.2117 0.0763 -1.6118 0.0000 0.0686 2 B :dxy -1.5063 4.7324 -1.4925 -0.5429 7.0399 -0.0000 -0.2849 3 B :dxy 1.3258 -1.1351 0.2904 -0.0754 -0.8527 0.0000 -0.0215 4 B :fxyz -0.0019 -0.0247 -0.1134 0.0622 -0.0264 -0.0000 -0.3096 5 B :fxyz 0.0207 0.2555 0.9322 -0.6747 0.0399 0.0000 0.0373 6 B :g500 0.1261 -0.3595 0.1115 0.0327 -0.7310 -0.2887 0.1251 7 B :g500 0.1261 -0.3595 0.1115 0.0327 -0.7310 0.2887 0.1251 8 B :g500 0.1261 -0.3571 0.1253 0.0570 -0.7368 -0.0000 -0.5507 10 F :dxy 0.0036 0.0100 0.0155 0.1095 -0.0051 0.0000 0.0302 11 F :dxy 0.0121 0.0940 0.1767 1.1568 -0.0555 -0.0000 0.3878 12 F :fxyz 0.0001 -0.0025 -0.0054 0.0003 -0.0015 -0.0000 -0.0211 13 F :fxyz -0.0023 0.0040 0.0241 0.0025 0.0154 -0.0000 0.2613 14 F :g500 0.0004 -0.0013 -0.0023 -0.0243 0.0007 -0.0007 -0.0128 15 F :g500 0.0004 -0.0013 -0.0023 -0.0243 0.0007 0.0007 -0.0128 16 F :g500 0.0001 -0.0003 -0.0037 -0.0238 0.0010 -0.0000 -0.0090 Orbital 8 9 10 1 B :dxy 0.0077 0.2979 -0.1753 2 B :dxy -0.0594 5.0913 -2.1170 3 B :dxy -0.0132 -0.4847 0.1545 4 B :fxyz 1.1093 0.1388 0.3070 5 B :fxyz -0.6338 0.0096 -0.0048 6 B :g500 0.0451 -0.6579 0.2416 7 B :g500 0.0451 -0.6579 0.2416 8 B :g500 -0.2776 -0.4995 0.5657 9 F :dxy 0.0040 -0.0446 -0.1157 10 F :dxy 0.0341 -0.0134 -0.0254 11 F :dxy 0.2064 0.0429 0.1807 12 F :fxyz 0.0155 -0.0271 -0.0619 13 F :fxyz -0.1419 0.3571 0.8023 14 F :g500 0.0010 -0.0292 -0.0744 15 F :g500 0.0010 -0.0292 -0.0744 16 F :g500 0.0134 -0.0259 -0.0680 Total CPU time used in SIRIUS : 2.67 seconds Total wall time used in SIRIUS : 0.99 seconds Date and time (Linux) : Wed Jan 22 09:43:27 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5780682226864542 Iter. 1: Coupled cluster CC2 energy : -124.5777857513423470 Iter. 2: Coupled cluster CC2 energy : -124.5828373832438700 Iter. 3: Coupled cluster CC2 energy : -124.5848066087529844 Iter. 4: Coupled cluster CC2 energy : -124.5847774461705200 Iter. 5: Coupled cluster CC2 energy : -124.5847813415901442 Iter. 6: Coupled cluster CC2 energy : -124.5848043310479198 Iter. 7: Coupled cluster CC2 energy : -124.5848072554269521 Iter. 8: Coupled cluster CC2 energy : -124.5848063910176791 Iter. 9: Coupled cluster CC2 energy : -124.5848063394243894 Iter. 10: Coupled cluster CC2 energy : -124.5848063586850429 Iter. 11: Coupled cluster CC2 energy : -124.5848063455234609 Iter. 12: Coupled cluster CC2 energy : -124.5848063553700342 CC2 energy converged to within 0.10D-07 is -124.584806355370 Final 2-norm of the CC vector function: 1.62498254D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1530112433 Total MP2 energy: -124.5780682227 Total CC2 energy: -124.5848063554 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3408286071 9.2744181783 2 0.3670454485 9.9878147206 3 0.3834417671 10.4339812461 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.243977748241619 @@ 1 2 -124.217760906909831 @@ 1 3 -124.201364588290659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7843 % Double Excitation Contribution : 3.2157 % ||T1||/||T2|| : 5.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.808216 | | 1 1 | 2 5 | 222 | | -0.465387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.064889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.196758 Printed all double excitations greater than 0.035865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9973 % Double Excitation Contribution : 3.0027 % ||T1||/||T2|| : 5.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.493822 | | 1 1 | 2 5 | 222 | | 0.831346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.038660 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.071247 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.048152 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.037126 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.038483 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.038482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4002 % Double Excitation Contribution : 6.5998 % ||T1||/||T2|| : 3.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.622447 | | 2 2 | 2 1 | 277 | | 0.267061 | | 3 3 | 1 1 | 307 | | 0.622450 | | 3 3 | 2 1 | 308 | | -0.267053 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.073630 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.064744 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.073631 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.064743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193288 Printed all double excitations greater than 0.051380 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3003764471 8.1736589098 2 0.3365932432 9.1591680636 3 0.3645155304 9.9189721476 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.284429908266603 @@ 1 2 -124.248213112153621 @@ 1 3 -124.220290824991935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3636 % Double Excitation Contribution (+/-): 0.1703 % / 0.4662 % ||T1||/||T2|| : 12.4950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.855785 | | 1 1 | 2 5 | 222 | | -0.284716 | | 1 1 | 3 5 | 223 | | -0.350120 | | 1 1 | 5 5 | 225 | | -0.203855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020367 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.017279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.1221 % / 0.4079 % ||T1||/||T2|| : 13.6997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.333251 | | 1 1 | 2 5 | 222 | | 0.897321 | | 1 1 | 6 5 | 226 | | -0.201801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.019931 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.019116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8596 % Double Excitation Contribution (+/-): 1.0492 % / 1.0913 % ||T1||/||T2|| : 6.7617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.626436 | | 2 2 | 2 1 | 277 | | -0.269620 | | 3 3 | 1 1 | 307 | | 0.626717 | | 3 3 | 2 1 | 308 | | -0.269749 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.054303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029260 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2290015628 6.2314495110 2 0.3991180973 10.8605558911 3 0.4943099313 13.4508574605 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.355804792534613 @@ 2 2 -124.185688258058633 @@ 2 3 -124.090496424029226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9456 % Double Excitation Contribution : 3.0544 % ||T1||/||T2|| : 5.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.909905 | | 2 1 | 2 5 | 126 | | -0.333502 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.044451 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.052228 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.037294 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.037294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6756 % Double Excitation Contribution : 3.3244 % ||T1||/||T2|| : 5.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.354648 | | 2 1 | 2 5 | 126 | | 0.893252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043806 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.037298 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.086157 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.061755 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.049109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1105 % Double Excitation Contribution : 6.8895 % ||T1||/||T2|| : 3.6763 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 | 156 | | 0.520903 | | 1 2 | 2 1 | 157 | | -0.205720 | | 2 1 | 1 4 | 94 | | 0.703564 | | 2 1 | 2 4 | 95 | | -0.283554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.062333 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.062129 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.066178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052496 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202586542 3.2724044443 2 0.3889611302 10.5841707574 3 0.4686439623 12.7524509146 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.464547701159717 @@ 2 2 -124.195845225139294 @@ 2 3 -124.116162393113285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6749 % Double Excitation Contribution (+/-): 0.0749 % / 0.2501 % ||T1||/||T2|| : 17.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.869470 | | 2 1 | 2 5 | 126 | | -0.470329 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.014168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199675 Printed all double excitations greater than 0.011403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.1467 % / 0.5703 % ||T1||/||T2|| : 11.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.479005 | | 2 1 | 2 5 | 126 | | 0.848341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.032017 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.018703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6589 % Double Excitation Contribution (+/-): 0.7111 % / 1.6299 % ||T1||/||T2|| : 6.4587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.872636 | | 2 1 | 2 4 | 95 | | -0.412641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.035014 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038179 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.037461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030601 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2290015628 6.2314495110 2 0.3991180973 10.8605558911 3 0.4943099313 13.4508574605 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.355804792534613 @@ 3 2 -124.185688258058718 @@ 3 3 -124.090496424029212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9456 % Double Excitation Contribution : 3.0544 % ||T1||/||T2|| : 5.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.909905 | | 3 1 | 2 5 | 126 | | -0.333502 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.044451 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.052228 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.037294 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.037294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6756 % Double Excitation Contribution : 3.3244 % ||T1||/||T2|| : 5.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.354648 | | 3 1 | 2 5 | 126 | | 0.893252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043806 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.037298 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.086157 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.061755 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.049109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1105 % Double Excitation Contribution : 6.8895 % ||T1||/||T2|| : 3.6763 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 | 172 | | 0.520903 | | 1 3 | 2 1 | 173 | | -0.205720 | | 3 1 | 1 4 | 94 | | 0.703564 | | 3 1 | 2 4 | 95 | | -0.283554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.066178 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.062129 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.062333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202586542 3.2724044443 2 0.3889611302 10.5841707574 3 0.4686439623 12.7524509146 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.464547701159717 @@ 3 2 -124.195845225139351 @@ 3 3 -124.116162393113285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6749 % Double Excitation Contribution (+/-): 0.0749 % / 0.2501 % ||T1||/||T2|| : 17.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.869470 | | 3 1 | 2 5 | 126 | | -0.470329 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.014168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199675 Printed all double excitations greater than 0.011403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.1467 % / 0.5703 % ||T1||/||T2|| : 11.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.479005 | | 3 1 | 2 5 | 126 | | 0.848341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.032017 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.018703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6589 % Double Excitation Contribution (+/-): 0.7111 % / 1.6299 % ||T1||/||T2|| : 6.4587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.872636 | | 3 1 | 2 4 | 95 | | -0.412641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.037461 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.038179 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.035014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030601 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3834414413 10.4339723820 2 0.3839029860 10.4465316524 3 0.5251842356 14.2909900150 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.201364914043253 @@ 4 2 -124.200903369333105 @@ 4 3 -124.059622119802711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2801 % Double Excitation Contribution : 7.7199 % ||T1||/||T2|| : 3.4574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.618708 | | 2 3 | 2 1 | 113 | | -0.265446 | | 3 2 | 1 1 | 81 | | 0.618708 | | 3 2 | 2 1 | 82 | | -0.265446 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.069875 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.069875 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076496 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192125 Printed all double excitations greater than 0.055569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8666 % Double Excitation Contribution : 7.1334 % ||T1||/||T2|| : 3.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.620696 | | 2 3 | 2 1 | 113 | | 0.265093 | | 3 2 | 1 1 | 81 | | 0.620696 | | 3 2 | 2 1 | 82 | | -0.265093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.067293 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.067293 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.067293 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.067293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192735 Printed all double excitations greater than 0.053417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2747 % Double Excitation Contribution : 4.7253 % ||T1||/||T2|| : 4.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.971130 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.131869 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.043528 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.043528 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.074537 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.058355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043475 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3748981084 10.2014964674 2 0.3833862032 10.4324692765 3 0.5184953777 14.1089769343 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.209908246964147 @@ 4 2 -124.201420152154498 @@ 4 3 -124.066310977648598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6547 % Double Excitation Contribution (+/-): 0.6585 % / 1.6868 % ||T1||/||T2|| : 6.4528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.633353 | | 2 3 | 2 1 | 113 | | -0.271335 | | 3 2 | 1 1 | 81 | | 0.633353 | | 3 2 | 2 1 | 82 | | -0.271335 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032572 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.032572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4134 % Double Excitation Contribution (+/-): 0.6888 % / 1.8979 % ||T1||/||T2|| : 6.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.636174 | | 2 3 | 2 1 | 113 | | 0.270304 | | 3 2 | 1 1 | 81 | | 0.636174 | | 3 2 | 2 1 | 82 | | -0.270304 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.037864 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4036 % Double Excitation Contribution (+/-): 0.1106 % / 0.4858 % ||T1||/||T2|| : 12.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.028319 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.019344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015445 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5848063553700342 Iter. 1: Coupled cluster CCSD energy : -124.5779709380577600 Iter. 2: Coupled cluster CCSD energy : -124.5865710993597730 Iter. 3: Coupled cluster CCSD energy : -124.5897340994872167 Iter. 4: Coupled cluster CCSD energy : -124.5890750279738199 Iter. 5: Coupled cluster CCSD energy : -124.5891206290516919 Iter. 6: Coupled cluster CCSD energy : -124.5890916812119542 Iter. 7: Coupled cluster CCSD energy : -124.5890863498996595 Iter. 8: Coupled cluster CCSD energy : -124.5890846638237832 Iter. 9: Coupled cluster CCSD energy : -124.5890847403481843 Iter. 10: Coupled cluster CCSD energy : -124.5890842517691794 Iter. 11: Coupled cluster CCSD energy : -124.5890842506194218 CCSD energy converged to within 0.10D-07 is -124.589084250619 Final 2-norm of the CC vector function: 3.92295576D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1530112433 Total RSTAR energy: -124.5848063554 Total CCSD energy: -124.5890842506 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3459051561 9.4125581034 2 0.3672880428 9.9944160485 3 0.3878897116 10.5550159723 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.243179094498430 @@ 1 2 -124.221796207813213 @@ 1 3 -124.201194539061248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1803 % Double Excitation Contribution : 4.8197 % ||T1||/||T2|| : 4.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.810847 | | 1 1 | 2 5 | 222 | | -0.475294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.078427 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.067226 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.045043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8498 % Double Excitation Contribution : 7.1502 % ||T1||/||T2|| : 3.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.503822 | | 1 1 | 2 5 | 222 | | 0.798774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.088052 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.053958 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.100827 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.100827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.192717 Printed all double excitations greater than 0.053480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6311 % Double Excitation Contribution : 20.3689 % ||T1||/||T2|| : 1.9772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.560181 | | 2 2 | 2 1 | 277 | | 0.244695 | | 3 3 | 1 1 | 307 | | 0.560181 | | 3 3 | 2 1 | 308 | | -0.244695 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.179909 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.189950 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.179909 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.189950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.178473 Printed all double excitations greater than 0.090264 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3065227454 8.3409081931 2 0.3430123486 9.3338408065 3 0.3740009925 10.1770847028 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.282561505257902 @@ 1 2 -124.246071902020034 @@ 1 3 -124.215083258082217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0136 % Double Excitation Contribution (+/-): 0.1843 % / 0.8020 % ||T1||/||T2|| : 10.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.849917 | | 1 1 | 2 5 | 222 | | -0.301510 | | 1 1 | 3 5 | 223 | | -0.348051 | | 1 1 | 5 5 | 225 | | -0.205027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023565 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.024605 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.021317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1125 % Double Excitation Contribution (+/-): 0.1055 % / 0.7821 % ||T1||/||T2|| : 10.5676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.353933 | | 1 1 | 2 5 | 222 | | 0.891300 | | 1 1 | 6 5 | 226 | | -0.204288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.028552 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.023935 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022302 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021081 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.022536 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.022536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9798 % Double Excitation Contribution (+/-): 0.8021 % / 1.2182 % ||T1||/||T2|| : 6.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.624449 | | 2 2 | 2 1 | 277 | | -0.272342 | | 3 3 | 1 1 | 307 | | 0.624670 | | 3 3 | 2 1 | 308 | | -0.272439 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.035990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028427 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2301523782 6.2627647898 2 0.4007795959 10.9057675663 3 0.5052282060 13.7479588273 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.358931872428926 @@ 2 2 -124.188304654763769 @@ 2 3 -124.083856044614635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7504 % Double Excitation Contribution : 5.2496 % ||T1||/||T2|| : 4.2484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897759 | | 2 1 | 2 5 | 126 | | -0.336110 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.066279 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.088774 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.051982 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9434 % Double Excitation Contribution : 7.0566 % ||T1||/||T2|| : 3.6292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.349462 | | 2 1 | 2 5 | 126 | | 0.871904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.061896 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.125785 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.122973 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.081596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192814 Printed all double excitations greater than 0.053128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0250 % Double Excitation Contribution : 9.9750 % ||T1||/||T2|| : 3.0042 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 | 156 | | 0.461502 | | 1 2 | 2 1 | 157 | | -0.204788 | | 2 1 | 1 4 | 94 | | 0.715126 | | 2 1 | 2 4 | 95 | | -0.296239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.086947 | | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077463 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.107267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.189763 Printed all double excitations greater than 0.063166 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1260050957 3.4287730712 2 0.3935715327 10.7096261912 3 0.4790284259 13.0350265435 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.463079154931108 @@ 2 2 -124.195512717889599 @@ 2 3 -124.110055824763265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4899 % Double Excitation Contribution (+/-): 0.0748 % / 0.4353 % ||T1||/||T2|| : 13.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.868638 | | 2 1 | 2 5 | 126 | | -0.469775 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022883 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7961 % Double Excitation Contribution (+/-): 0.1475 % / 1.0564 % ||T1||/||T2|| : 9.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.478007 | | 2 1 | 2 5 | 126 | | 0.847566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022832 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.047996 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5950 % Double Excitation Contribution (+/-): 0.5300 % / 1.8750 % ||T1||/||T2|| : 6.3702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.865294 | | 2 1 | 2 4 | 95 | | -0.415764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | 0.009787 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.010239 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.007967 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.015751 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | -0.009443 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.023769 | | 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | 0.009638 | | 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.019047 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010193 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.022955 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.009756 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.025034 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.021103 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.021457 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024369 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | 0.009947 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.010679 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.013552 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.016457 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.011145 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.013100 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.008774 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.010716 | | 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006804 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | -0.018718 | | 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.013040 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.012194 | | 2 1 1 1 | 7 32 2 3 | 38 142 | (-) 31904 | 0.006578 | | 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010700 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.015014 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.009054 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008164 | | 2 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.006458 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | 0.010970 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.013056 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | -0.006655 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.007633 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.006378 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.007962 | | 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | -0.009206 | | 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | 0.007935 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016991 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.011620 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.013019 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.020867 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.020150 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.016684 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.019329 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | -0.010860 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | 0.012633 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.011710 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.015139 | | 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.010357 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.008356 | | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.006867 | | 2 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.008864 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.013615 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.027012 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (+) 42096 | -0.006320 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.014814 | | 2 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.008173 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | -0.014422 | | 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008978 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011994 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.010078 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010363 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.010957 | | 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.009012 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.007120 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.007187 | | 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007876 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.009749 | | 1 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | -0.006517 | | 1 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006528 | | 1 1 2 1 | 5 30 1 3 | 160 140 | (-) 31574 | -0.006392 | | 1 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.006380 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.025472 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | -0.011636 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.012064 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.016558 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | 0.010806 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | -0.012966 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | -0.009432 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | 0.010950 | | 1 1 2 1 | 51 31 1 3 | 206 141 | (-) 31846 | -0.007318 | | 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | 0.006603 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.023679 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019006 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.014316 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.011339 | | 1 1 2 1 | 15 23 1 4 | 170 188 | (+) 42432 | -0.006553 | | 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | 0.010910 | | 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | -0.006801 | | 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | 0.012957 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016684 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | 0.010363 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009756 | | 4 3 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006517 | | 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.010357 | | 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | 0.007876 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.019806 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | 0.012002 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.008385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.006203 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2301523782 6.2627647898 2 0.4007795959 10.9057675663 3 0.5052282060 13.7479588273 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.358931872428926 @@ 3 2 -124.188304654763684 @@ 3 3 -124.083856044614635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7504 % Double Excitation Contribution : 5.2496 % ||T1||/||T2|| : 4.2484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897759 | | 3 1 | 2 5 | 126 | | -0.336110 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.066279 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.088774 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.051982 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9434 % Double Excitation Contribution : 7.0566 % ||T1||/||T2|| : 3.6292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.349462 | | 3 1 | 2 5 | 126 | | 0.871904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.061896 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.125785 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.122973 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.081596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192814 Printed all double excitations greater than 0.053128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0250 % Double Excitation Contribution : 9.9750 % ||T1||/||T2|| : 3.0042 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 | 172 | | 0.461502 | | 1 3 | 2 1 | 173 | | -0.204788 | | 3 1 | 1 4 | 94 | | 0.715126 | | 3 1 | 2 4 | 95 | | -0.296239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.086947 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077463 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.107267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.189763 Printed all double excitations greater than 0.063166 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1260050957 3.4287730712 2 0.3935715327 10.7096261912 3 0.4790284259 13.0350265435 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.463079154931108 @@ 3 2 -124.195512717889528 @@ 3 3 -124.110055824763265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4899 % Double Excitation Contribution (+/-): 0.0748 % / 0.4353 % ||T1||/||T2|| : 13.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.868638 | | 3 1 | 2 5 | 126 | | -0.469775 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022883 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7961 % Double Excitation Contribution (+/-): 0.1475 % / 1.0564 % ||T1||/||T2|| : 9.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.478007 | | 3 1 | 2 5 | 126 | | 0.847566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022832 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.047996 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5950 % Double Excitation Contribution (+/-): 0.5300 % / 1.8750 % ||T1||/||T2|| : 6.3702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.865294 | | 3 1 | 2 4 | 95 | | -0.415764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | 0.009787 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.010239 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.007967 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.015751 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | -0.009443 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.023769 | | 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | 0.009638 | | 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.019047 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010193 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.022955 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.009756 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.025034 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.021103 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.025472 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.011636 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.012064 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.016558 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.010806 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.012966 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.009432 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.010950 | | 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006801 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | -0.018718 | | 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.013040 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.012194 | | 3 1 1 1 | 7 32 2 3 | 38 142 | (-) 31904 | 0.006578 | | 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010700 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.013056 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.007633 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.007962 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.015014 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.009054 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008164 | | 3 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.006458 | | 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | -0.009206 | | 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | 0.007935 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016991 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.011620 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.013019 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.020867 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.020150 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.016684 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.019329 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | -0.010860 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | 0.012633 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.011710 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.015139 | | 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.010357 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.027012 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.014814 | | 3 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.008173 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.008356 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.006867 | | 3 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.008864 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | -0.014422 | | 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008978 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011994 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.010078 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010363 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.010957 | | 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.009012 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.007120 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.007187 | | 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007876 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.009749 | | 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | 0.010910 | | 4 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | 0.006517 | | 4 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006528 | | 4 1 2 1 | 5 30 1 3 | 160 140 | (-) 31574 | -0.006392 | | 4 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.006380 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024369 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | -0.010679 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.016457 | | 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | -0.013100 | | 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | 0.010716 | | 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | -0.006804 | | 1 1 3 1 | 35 31 1 3 | 206 141 | (-) 31846 | -0.007318 | | 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | 0.006603 | | 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | 0.012957 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.023679 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019006 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.014316 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.011339 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016684 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | 0.010363 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009756 | | 4 2 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006517 | | 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | -0.011145 | | 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.008774 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.013615 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.019806 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (+) 94368 | 0.006320 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | 0.012002 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | -0.010970 | | 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | 0.006655 | | 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.006378 | | 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.010357 | | 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | 0.007876 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.021457 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | -0.009947 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.013552 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (+) 94593 | 0.006553 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.008385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.006203 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3878890890 10.5549990328 2 0.3986333891 10.8473663104 3 0.4350802813 11.8391366960 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.201195161575455 @@ 4 2 -124.190450861494142 @@ 4 3 -124.154003969342995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1740 % Double Excitation Contribution : 25.8260 % ||T1||/||T2|| : 1.6947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.540652 | | 2 3 | 2 1 | 113 | | -0.236154 | | 3 2 | 1 1 | 81 | | 0.540652 | | 3 2 | 2 1 | 82 | | -0.236154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.347240 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.183318 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.183318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.172249 Printed all double excitations greater than 0.101639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4437 % Double Excitation Contribution : 6.5563 % ||T1||/||T2|| : 3.7753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.619988 | | 2 3 | 2 1 | 113 | | 0.267174 | | 3 2 | 1 1 | 81 | | 0.619988 | | 3 2 | 2 1 | 82 | | -0.267174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011426 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011426 | | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.011606 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024678 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014500 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014573 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.010657 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.011606 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024678 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014500 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014573 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.010657 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024678 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014573 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014500 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.010657 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.011606 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.024678 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014573 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014500 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.010657 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.011606 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016598 | | 4 1 1 1 | 13 47 2 3 | 29 157 | 73257 | 0.010294 | | 4 1 1 1 | 12 47 4 3 | 60 157 | 73288 | -0.010294 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.023418 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.014856 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.032093 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.010999 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.031425 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013209 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.030583 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.016598 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.035136 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.025119 | | 4 1 1 1 | 3 27 5 4 | 67 192 | 78265 | -0.010294 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.049305 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.022832 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027876 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022555 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.017979 | | 4 1 1 1 | 14 29 4 4 | 62 194 | 78544 | -0.010682 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016326 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.022092 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012528 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.013866 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.011027 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021916 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012528 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.011557 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.012456 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.019517 | | 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.011777 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.016598 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.035136 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.025119 | | 4 1 1 1 | 6 46 1 5 | 6 266 | 88712 | -0.010294 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.049305 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.022832 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027876 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022555 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.017979 | | 4 1 1 1 | 1 48 1 5 | 1 268 | 88991 | 0.010682 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016326 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.027570 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.015104 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.014939 | | 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | 0.012924 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.010943 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.012456 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | 0.011683 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.019517 | | 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.011777 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | -0.011683 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.023418 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.014856 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.032093 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.010999 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.049305 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.022657 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033209 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.029845 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.021336 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.011850 | | 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | 0.011676 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021916 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012528 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.011557 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016598 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.049305 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.022657 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033209 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.029845 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.021336 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.011850 | | 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | -0.011676 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.027570 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.015104 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.014939 | | 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | -0.012924 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.010943 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.031425 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013209 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.030583 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.022092 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012528 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.013866 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.011027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193333 Printed all double excitations greater than 0.010242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6566 % Double Excitation Contribution : 63.3434 % ||T1||/||T2|| : 0.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.284513 | | 3 2 | 1 1 | 81 | | 0.284513 | | 4 1 | 1 5 | 65 | | -0.401728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.612478 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.315904 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.315904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.121089 Printed all double excitations greater than 0.159177 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3849645043 10.4754170349 2 0.3870863228 10.5331546529 3 0.4317505782 11.7485308671 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.204119746276959 @@ 4 2 -124.201997927790785 @@ 4 3 -124.157333672390706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0823 % Double Excitation Contribution (+/-): 0.6676 % / 10.2500 % ||T1||/||T2|| : 2.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.604983 | | 2 3 | 2 1 | 113 | | 0.262373 | | 3 2 | 1 1 | 81 | | 0.604983 | | 3 2 | 2 1 | 82 | | -0.262373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.222684 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.121350 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.121350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.188767 Printed all double excitations greater than 0.066084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8517 % Double Excitation Contribution (+/-): 0.5566 % / 1.5917 % ||T1||/||T2|| : 6.7490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.630487 | | 2 3 | 2 1 | 113 | | -0.273315 | | 3 2 | 1 1 | 81 | | 0.630487 | | 3 2 | 2 1 | 82 | | -0.273315 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006925 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.009161 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011797 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.006979 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.007012 | | 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | -0.005871 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012261 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007361 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007171 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012261 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007171 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007361 | | 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.005871 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006925 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.009161 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011797 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.007012 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.006979 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.008398 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.012121 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.007723 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.012911 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.016586 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.014882 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.016334 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009773 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.006726 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.019998 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.015781 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.008120 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.016738 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.018040 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.012618 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.012936 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.019350 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.009347 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.009181 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013290 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008512 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.011225 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007080 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008728 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.006185 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.008536 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010465 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006863 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009037 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006412 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.006116 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.010022 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.006040 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.008120 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.016738 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.018040 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.012618 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.012936 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.019350 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.009347 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013290 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.011225 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008728 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.006185 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.008536 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.011238 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.014267 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.010178 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.007914 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.007675 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.007798 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.006525 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006092 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.009181 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006412 | | 4 1 1 1 | 4 53 2 5 | 20 273 | (-) 89720 | 0.005932 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.006116 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.010022 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.006040 | | 3 1 2 1 | 1 34 1 4 | 81 199 | (-) 79273 | 0.005932 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.008398 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.012121 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.007723 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.012911 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.016586 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024056 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.010723 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.016650 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.015405 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010829 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006124 | | 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | 0.006059 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009037 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024056 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.010723 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016650 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.015405 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010829 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006124 | | 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.006059 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.011238 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.014267 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.010178 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.007914 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.007675 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.007798 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.006525 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006092 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.014882 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.016334 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009773 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006726 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.019998 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.015781 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010465 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006863 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008512 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.005863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6208 % Double Excitation Contribution (+/-): 0.8320 % / 41.5473 % ||T1||/||T2|| : 1.1660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.487624 | | 2 3 | 2 1 | 113 | | 0.203828 | | 3 2 | 1 1 | 81 | | 0.487624 | | 3 2 | 2 1 | 82 | | -0.203828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.484832 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.261379 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.261379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.151817 Printed all double excitations greater than 0.130199 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5890842506194218 Iter. 1: Coupled cluster CC3 energy : -124.6044066199642657 Iter. 2: Coupled cluster CC3 energy : -124.6038067485302747 Iter. 3: Coupled cluster CC3 energy : -124.6044924171231543 Iter. 4: Coupled cluster CC3 energy : -124.6047605271811847 Iter. 5: Coupled cluster CC3 energy : -124.6047305452309217 Iter. 6: Coupled cluster CC3 energy : -124.6047244962877869 Iter. 7: Coupled cluster CC3 energy : -124.6047272988844412 Iter. 8: Coupled cluster CC3 energy : -124.6047264331625968 Iter. 9: Coupled cluster CC3 energy : -124.6047264162636310 Iter. 10: Coupled cluster CC3 energy : -124.6047264201007749 CC3 energy converged to within 0.10D-07 is -124.604726420101 Final 2-norm of the CC vector function: 1.87416220D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1530112433 Total RSTAR energy: -124.5890842506 Total CC3 energy: -124.6047264201 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.387890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3368803165 9.1669797238 2 0.3618888400 9.8474962653 3 0.3710831623 10.0976865042 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.267846103645709 @@ 1 2 -124.242837580144766 @@ 1 3 -124.233643257764641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5875 % Double Excitation Contribution : 6.4125 % ||T1||/||T2|| : 3.8203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.818269 | | 1 1 | 2 5 | 222 | | -0.447573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.086792 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070060 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051191 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.053177 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.053177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.193481 Printed all double excitations greater than 0.050646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4364 % Double Excitation Contribution : 9.5636 % ||T1||/||T2|| : 3.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.444323 | | 1 1 | 2 5 | 222 | | 0.818174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093128 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.125714 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.125714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.190196 Printed all double excitations greater than 0.061850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.3507 % Double Excitation Contribution : 42.6493 % ||T1||/||T2|| : 1.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 224 | | 0.227115 | | 2 2 | 1 1 | 276 | | -0.457209 | | 2 2 | 2 1 | 277 | | 0.206404 | | 3 3 | 1 1 | 307 | | 0.457209 | | 3 3 | 2 1 | 308 | | -0.206404 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.285820 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.296228 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.285820 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.296228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.151461 Printed all double excitations greater than 0.130613 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= 0.371083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336987 9.169873 2 0.361947 9.849074 3 0.371227 10.101605 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= 0.371227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336986 9.169854 2 0.361946 9.849063 3 0.371226 10.101586 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.233499967564143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6003 % Double Excitation Contribution : 6.3997 % ||T1||/||T2|| : 3.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.818159 | | 1 1 | 2 5 | 222 | | -0.447862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.086714 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070036 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051153 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.053070 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.053070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.193494 Printed all double excitations greater than 0.050595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4464 % Double Excitation Contribution : 9.5536 % ||T1||/||T2|| : 3.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.444801 | | 1 1 | 2 5 | 222 | | 0.817967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093075 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.125656 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.125656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.190207 Printed all double excitations greater than 0.061818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5213 % Double Excitation Contribution : 42.4787 % ||T1||/||T2|| : 1.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 224 | | 0.226882 | | 2 2 | 1 1 | 276 | | -0.458037 | | 2 2 | 2 1 | 277 | | 0.206743 | | 3 3 | 1 1 | 307 | | 0.458037 | | 3 3 | 2 1 | 308 | | -0.206743 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.285124 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.295581 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.285124 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.295581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.151686 Printed all double excitations greater than 0.130351 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= 0.361946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337045 9.171474 2 0.361978 9.849915 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.242748688902722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6089 % Double Excitation Contribution : 6.3911 % ||T1||/||T2|| : 3.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.818101 | | 1 1 | 2 5 | 222 | | -0.448039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.086681 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070032 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051135 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.052980 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.052980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.193503 Printed all double excitations greater than 0.050561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4508 % Double Excitation Contribution : 9.5492 % ||T1||/||T2|| : 3.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.445094 | | 1 1 | 2 5 | 222 | | 0.817832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093058 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.125629 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.125629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.190211 Printed all double excitations greater than 0.061803 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337198 9.175615 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337197 9.175596 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.267529462727239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6289 % Double Excitation Contribution : 6.3711 % ||T1||/||T2|| : 3.8335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.818160 | | 1 1 | 2 5 | 222 | | -0.448104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.086623 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070032 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051097 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.052786 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.052786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050482 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.374001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2997072848 8.1554500781 2 0.3394188580 9.2360569528 3 0.3690973920 10.0436509458 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.305019135269589 @@ 1 2 -124.265307562114486 @@ 1 3 -124.235629028056294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6628 % Double Excitation Contribution (+/-): 0.2665 % / 1.0707 % ||T1||/||T2|| : 8.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.850412 | | 1 1 | 2 5 | 222 | | -0.311682 | | 1 1 | 3 5 | 223 | | -0.335614 | | 1 1 | 5 5 | 225 | | -0.205006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025311 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.026381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8706 % Double Excitation Contribution (+/-): 0.1589 % / 0.9705 % ||T1||/||T2|| : 9.3565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.365559 | | 1 1 | 2 5 | 222 | | 0.885935 | | 1 1 | 6 5 | 226 | | -0.201592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030740 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.024413 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022837 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021510 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.024795 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.024795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6266 % Double Excitation Contribution (+/-): 1.5433 % / 1.8301 % ||T1||/||T2|| : 5.3520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.617023 | | 2 2 | 2 1 | 277 | | -0.274883 | | 3 3 | 1 1 | 307 | | 0.617201 | | 3 3 | 2 1 | 308 | | -0.274963 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.060890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036734 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= 0.369097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299723 8.155880 2 0.339427 9.236289 3 0.369110 10.043983 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.235616824856024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6628 % Double Excitation Contribution (+/-): 0.2665 % / 1.0707 % ||T1||/||T2|| : 8.5898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.850421 | | 1 1 | 2 5 | 222 | | -0.311659 | | 1 1 | 3 5 | 223 | | -0.335613 | | 1 1 | 5 5 | 225 | | -0.205004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025310 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.026381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8707 % Double Excitation Contribution (+/-): 0.1589 % / 0.9704 % ||T1||/||T2|| : 9.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.365533 | | 1 1 | 2 5 | 222 | | 0.885946 | | 1 1 | 6 5 | 226 | | -0.201591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030741 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.024413 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022837 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021511 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.024794 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.024794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6297 % Double Excitation Contribution (+/-): 1.5414 % / 1.8289 % ||T1||/||T2|| : 5.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.617041 | | 2 2 | 2 1 | 277 | | -0.274890 | | 3 3 | 1 1 | 307 | | 0.617217 | | 3 3 | 2 1 | 308 | | -0.274969 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.060824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.036717 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= 0.339427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299881 8.160173 2 0.339508 9.238481 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.265218467401198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6687 % Double Excitation Contribution (+/-): 0.2650 % / 1.0663 % ||T1||/||T2|| : 8.6090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.850475 | | 1 1 | 2 5 | 222 | | -0.311483 | | 1 1 | 3 5 | 223 | | -0.335728 | | 1 1 | 5 5 | 225 | | -0.204965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025273 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.026361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8730 % Double Excitation Contribution (+/-): 0.1583 % / 0.9688 % ||T1||/||T2|| : 9.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.365343 | | 1 1 | 2 5 | 222 | | 0.886019 | | 1 1 | 6 5 | 226 | | -0.201598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030723 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.024414 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022831 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021508 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.024779 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.024779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021232 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300072 8.165383 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300072 8.165368 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.304654664798548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6755 % Double Excitation Contribution (+/-): 0.2633 % / 1.0612 % ||T1||/||T2|| : 8.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.850449 | | 1 1 | 2 5 | 222 | | -0.311376 | | 1 1 | 3 5 | 223 | | -0.335959 | | 1 1 | 5 5 | 225 | | -0.204949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025246 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.026335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023018 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.505228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2274821034 6.1901029152 2 0.3946091042 10.7378599459 3 0.4893139616 13.3149102078 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.377244316748715 @@ 2 2 -124.210117315945340 @@ 2 3 -124.115412458524091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8102 % Double Excitation Contribution : 6.1898 % ||T1||/||T2|| : 3.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897751 | | 2 1 | 2 5 | 126 | | -0.324004 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.073615 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.095482 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054224 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193711 Printed all double excitations greater than 0.049758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8931 % Double Excitation Contribution : 9.1069 % ||T1||/||T2|| : 3.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.332084 | | 2 1 | 2 5 | 126 | | 0.866224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065237 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.142222 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.138694 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6412 % Double Excitation Contribution : 23.3588 % ||T1||/||T2|| : 1.8114 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 | 156 | | 0.214114 | | 2 1 | 1 4 | 94 | | 0.748629 | | 2 1 | 2 4 | 95 | | -0.319366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.217847 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.122836 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.115318 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.110693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8924 Printed all single excitations greater than 0.175090 Printed all double excitations greater than 0.096662 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= 0.489314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227531 6.191444 2 0.394679 10.739770 3 0.489485 13.319556 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= 0.489485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227531 6.191432 2 0.394679 10.739753 3 0.489483 13.319515 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 -124.115243245641437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8161 % Double Excitation Contribution : 6.1839 % ||T1||/||T2|| : 3.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897742 | | 2 1 | 2 5 | 126 | | -0.324094 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.073556 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.095459 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054215 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193717 Printed all double excitations greater than 0.049735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9086 % Double Excitation Contribution : 9.0914 % ||T1||/||T2|| : 3.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.332270 | | 2 1 | 2 5 | 126 | | 0.866251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065225 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.142101 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.138643 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190692 Printed all double excitations greater than 0.060304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8106 % Double Excitation Contribution : 23.1894 % ||T1||/||T2|| : 1.8200 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 | 156 | | 0.215528 | | 2 1 | 1 4 | 94 | | 0.749196 | | 2 1 | 2 4 | 95 | | -0.319553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.216279 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.121814 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.115693 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.109708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8927 Printed all single excitations greater than 0.175283 Printed all double excitations greater than 0.096311 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= 0.394679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227809 6.198990 2 0.395074 10.750498 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= 0.395074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227808 6.198964 2 0.395072 10.750462 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.209654186828445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8537 % Double Excitation Contribution : 6.1463 % ||T1||/||T2|| : 3.9077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897704 | | 2 1 | 2 5 | 126 | | -0.324663 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.073296 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.095263 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054121 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193756 Printed all double excitations greater than 0.049583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0054 % Double Excitation Contribution : 8.9946 % ||T1||/||T2|| : 3.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.333315 | | 2 1 | 2 5 | 126 | | 0.866442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065126 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.141502 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.138008 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190794 Printed all double excitations greater than 0.059982 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228246 6.210896 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228245 6.210871 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.376481115791606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9117 % Double Excitation Contribution : 6.0883 % ||T1||/||T2|| : 3.9275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897678 | | 2 1 | 2 5 | 126 | | -0.325473 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072892 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.094970 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053984 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193816 Printed all double excitations greater than 0.049349 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.479028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1265764159 3.4443194843 2 0.3878146989 10.5529747751 3 0.4654824759 12.6664224955 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.478150004226592 @@ 2 2 -124.216911721161665 @@ 2 3 -124.139243944172804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3498 % Double Excitation Contribution (+/-): 0.0989 % / 0.5513 % ||T1||/||T2|| : 12.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.871769 | | 2 1 | 2 5 | 126 | | -0.463424 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025822 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4029 % Double Excitation Contribution (+/-): 0.2251 % / 1.3720 % ||T1||/||T2|| : 7.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.467370 | | 2 1 | 2 5 | 126 | | 0.852639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.034315 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052207 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2724 % Double Excitation Contribution (+/-): 2.1676 % / 6.5600 % ||T1||/||T2|| : 3.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.841519 | | 2 1 | 2 4 | 95 | | -0.407436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.091540 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.109503 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.114746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191073 Printed all double excitations greater than 0.059085 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= 0.465482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126593 3.444784 2 0.387869 10.554449 3 0.465655 12.671121 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= 0.465655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126593 3.444779 2 0.387868 10.554438 3 0.465656 12.671134 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.139070797087470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3501 % Double Excitation Contribution (+/-): 0.0988 % / 0.5510 % ||T1||/||T2|| : 12.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.871749 | | 2 1 | 2 5 | 126 | | -0.463463 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025825 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4051 % Double Excitation Contribution (+/-): 0.2246 % / 1.3703 % ||T1||/||T2|| : 7.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.467475 | | 2 1 | 2 5 | 126 | | 0.852588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.034268 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052202 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4582 % Double Excitation Contribution (+/-): 2.1152 % / 6.4265 % ||T1||/||T2|| : 3.2722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.842340 | | 2 1 | 2 4 | 95 | | -0.407852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.089768 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.107807 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.112605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.191268 Printed all double excitations greater than 0.058453 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= 0.387868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126713 3.448036 2 0.388193 10.563269 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= 0.388193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126713 3.448029 2 0.388192 10.563249 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.216534144276508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3544 % Double Excitation Contribution (+/-): 0.0981 % / 0.5475 % ||T1||/||T2|| : 12.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.871631 | | 2 1 | 2 5 | 126 | | -0.463704 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025753 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4224 % Double Excitation Contribution (+/-): 0.2212 % / 1.3564 % ||T1||/||T2|| : 7.8985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.468045 | | 2 1 | 2 5 | 126 | | 0.852328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033747 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052073 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025121 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127058 3.457411 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127057 3.457404 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.477669145274518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3671 % Double Excitation Contribution (+/-): 0.0959 % / 0.5370 % ||T1||/||T2|| : 12.5305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.871302 | | 2 1 | 2 5 | 126 | | -0.464379 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025539 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015911 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.505228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2274821034 6.1901029152 2 0.3946091042 10.7378599459 3 0.4893139616 13.3149102078 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.377244316748730 @@ 3 2 -124.210117315945453 @@ 3 3 -124.115412458524105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8102 % Double Excitation Contribution : 6.1898 % ||T1||/||T2|| : 3.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897751 | | 3 1 | 2 5 | 126 | | -0.324004 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.073615 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.095482 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054224 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193711 Printed all double excitations greater than 0.049758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8931 % Double Excitation Contribution : 9.1069 % ||T1||/||T2|| : 3.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.332084 | | 3 1 | 2 5 | 126 | | 0.866224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065237 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.142222 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.138694 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6412 % Double Excitation Contribution : 23.3588 % ||T1||/||T2|| : 1.8114 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 | 172 | | 0.214114 | | 3 1 | 1 4 | 94 | | 0.748629 | | 3 1 | 2 4 | 95 | | -0.319366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.122836 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.217847 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.115318 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.110693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8924 Printed all single excitations greater than 0.175090 Printed all double excitations greater than 0.096662 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= 0.489314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227531 6.191444 2 0.394679 10.739770 3 0.489485 13.319556 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= 0.489485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227531 6.191432 2 0.394679 10.739753 3 0.489483 13.319515 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 -124.115243245641452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8161 % Double Excitation Contribution : 6.1839 % ||T1||/||T2|| : 3.8950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897742 | | 3 1 | 2 5 | 126 | | -0.324094 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.073556 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.095459 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054215 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193717 Printed all double excitations greater than 0.049735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9086 % Double Excitation Contribution : 9.0914 % ||T1||/||T2|| : 3.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.332270 | | 3 1 | 2 5 | 126 | | 0.866251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065225 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.142101 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.138643 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190692 Printed all double excitations greater than 0.060304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8106 % Double Excitation Contribution : 23.1894 % ||T1||/||T2|| : 1.8200 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 | 172 | | 0.215528 | | 3 1 | 1 4 | 94 | | 0.749196 | | 3 1 | 2 4 | 95 | | -0.319553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.121814 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.216279 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.115693 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.109708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8927 Printed all single excitations greater than 0.175283 Printed all double excitations greater than 0.096311 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= 0.394679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227809 6.198990 2 0.395074 10.750498 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= 0.395074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227808 6.198964 2 0.395072 10.750462 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.209654186828544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8537 % Double Excitation Contribution : 6.1463 % ||T1||/||T2|| : 3.9077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897704 | | 3 1 | 2 5 | 126 | | -0.324663 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.073296 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.095263 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054121 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193756 Printed all double excitations greater than 0.049583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0054 % Double Excitation Contribution : 8.9946 % ||T1||/||T2|| : 3.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.333315 | | 3 1 | 2 5 | 126 | | 0.866442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065126 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.141502 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.138008 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190794 Printed all double excitations greater than 0.059982 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228246 6.210896 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228245 6.210871 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.376481115791620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9117 % Double Excitation Contribution : 6.0883 % ||T1||/||T2|| : 3.9275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897678 | | 3 1 | 2 5 | 126 | | -0.325473 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072892 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.094970 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053984 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193816 Printed all double excitations greater than 0.049349 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.479028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1265764159 3.4443194843 2 0.3878146989 10.5529747751 3 0.4654824759 12.6664224955 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.478150004226606 @@ 3 2 -124.216911721161765 @@ 3 3 -124.139243944172804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3498 % Double Excitation Contribution (+/-): 0.0989 % / 0.5513 % ||T1||/||T2|| : 12.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.871769 | | 3 1 | 2 5 | 126 | | -0.463424 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025822 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4029 % Double Excitation Contribution (+/-): 0.2251 % / 1.3720 % ||T1||/||T2|| : 7.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.467370 | | 3 1 | 2 5 | 126 | | 0.852639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.034315 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052207 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2724 % Double Excitation Contribution (+/-): 2.1676 % / 6.5600 % ||T1||/||T2|| : 3.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.841519 | | 3 1 | 2 4 | 95 | | -0.407436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.109503 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.091540 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.114746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191073 Printed all double excitations greater than 0.059085 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= 0.465482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126593 3.444784 2 0.387869 10.554449 3 0.465655 12.671121 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= 0.465655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126593 3.444779 2 0.387868 10.554438 3 0.465656 12.671134 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.139070797087470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3501 % Double Excitation Contribution (+/-): 0.0988 % / 0.5510 % ||T1||/||T2|| : 12.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.871749 | | 3 1 | 2 5 | 126 | | -0.463463 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025825 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4051 % Double Excitation Contribution (+/-): 0.2246 % / 1.3703 % ||T1||/||T2|| : 7.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.467475 | | 3 1 | 2 5 | 126 | | 0.852588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.034268 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052202 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4582 % Double Excitation Contribution (+/-): 2.1152 % / 6.4265 % ||T1||/||T2|| : 3.2722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.842340 | | 3 1 | 2 4 | 95 | | -0.407852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.107807 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.089768 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.112605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.191268 Printed all double excitations greater than 0.058453 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= 0.387868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126713 3.448036 2 0.388193 10.563269 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= 0.388193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126713 3.448029 2 0.388192 10.563249 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.216534144276608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3544 % Double Excitation Contribution (+/-): 0.0981 % / 0.5475 % ||T1||/||T2|| : 12.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.871631 | | 3 1 | 2 5 | 126 | | -0.463704 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025753 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4224 % Double Excitation Contribution (+/-): 0.2212 % / 1.3564 % ||T1||/||T2|| : 7.8985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.468045 | | 3 1 | 2 5 | 126 | | 0.852328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033747 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052073 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025121 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127058 3.457411 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127057 3.457404 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.477669145274533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3671 % Double Excitation Contribution (+/-): 0.0959 % / 0.5370 % ||T1||/||T2|| : 12.5305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.871302 | | 3 1 | 2 5 | 126 | | -0.464379 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025539 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015911 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.435080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3706644811 10.0862936070 2 0.3895362587 10.5998207991 3 0.4074303168 11.0867428897 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.234061939043272 @@ 4 2 -124.215190161403441 @@ 4 3 -124.197296103284259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1133 % Double Excitation Contribution : 51.8867 % ||T1||/||T2|| : 0.9630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.418352 | | 2 3 | 2 1 | 113 | | -0.188965 | | 3 2 | 1 1 | 81 | | 0.418352 | | 3 2 | 2 1 | 82 | | -0.188965 | | 4 1 | 1 5 | 65 | | 0.209649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.529426 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.274163 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.274163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.138727 Printed all double excitations greater than 0.144065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9005 % Double Excitation Contribution : 11.0995 % ||T1||/||T2|| : 2.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.601557 | | 2 3 | 2 1 | 113 | | 0.268101 | | 3 2 | 1 1 | 81 | | 0.601557 | | 3 2 | 2 1 | 82 | | -0.268101 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.075945 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.075945 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.075945 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.188574 Printed all double excitations greater than 0.066632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.2509 % Double Excitation Contribution : 48.7491 % ||T1||/||T2|| : 1.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.426139 | | 2 3 | 2 1 | 113 | | -0.188310 | | 3 2 | 1 1 | 81 | | 0.426139 | | 3 2 | 2 1 | 82 | | -0.188310 | | 4 1 | 1 5 | 65 | | -0.250104 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.511554 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.259425 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.259425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.143179 Printed all double excitations greater than 0.139641 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= 0.407430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370913 10.093065 2 0.389662 10.603247 3 0.407670 11.093262 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= 0.407670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370911 10.093014 2 0.389661 10.603227 3 0.407668 11.093210 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.197058424792303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.4095 % Double Excitation Contribution : 51.5905 % ||T1||/||T2|| : 0.9687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.419879 | | 2 3 | 2 1 | 113 | | -0.189608 | | 3 2 | 1 1 | 81 | | 0.419879 | | 3 2 | 2 1 | 82 | | -0.189608 | | 4 1 | 1 5 | 65 | | 0.209340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.527647 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.273351 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.273351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.139154 Printed all double excitations greater than 0.143653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9756 % Double Excitation Contribution : 11.0244 % ||T1||/||T2|| : 2.8409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.601840 | | 2 3 | 2 1 | 113 | | 0.268146 | | 3 2 | 1 1 | 81 | | 0.601840 | | 3 2 | 2 1 | 82 | | -0.268146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.075502 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.075502 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.075502 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.188654 Printed all double excitations greater than 0.066406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1019 % Double Excitation Contribution : 48.8981 % ||T1||/||T2|| : 1.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.425149 | | 2 3 | 2 1 | 113 | | -0.187788 | | 3 2 | 1 1 | 81 | | 0.425149 | | 3 2 | 2 1 | 82 | | -0.187788 | | 4 1 | 1 5 | 65 | | -0.251280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.512858 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.260206 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.260206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.142971 Printed all double excitations greater than 0.139854 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= 0.389661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371067 10.097248 2 0.389737 10.605294 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.214989010687745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6050 % Double Excitation Contribution : 51.3950 % ||T1||/||T2|| : 0.9725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.420881 | | 2 3 | 2 1 | 113 | | -0.190014 | | 3 2 | 1 1 | 81 | | 0.420881 | | 3 2 | 2 1 | 82 | | -0.190014 | | 4 1 | 1 5 | 65 | | 0.209185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.526458 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.272811 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.272811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.139435 Printed all double excitations greater than 0.143381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0213 % Double Excitation Contribution : 10.9787 % ||T1||/||T2|| : 2.8476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.602015 | | 2 3 | 2 1 | 113 | | 0.268169 | | 3 2 | 1 1 | 81 | | 0.602015 | | 3 2 | 2 1 | 82 | | -0.268169 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.075223 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.075223 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.075223 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.188702 Printed all double excitations greater than 0.066268 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371226 10.101585 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371225 10.101553 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.233501182104106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.8028 % Double Excitation Contribution : 51.1972 % ||T1||/||T2|| : 0.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.421899 | | 2 3 | 2 1 | 113 | | -0.190431 | | 3 2 | 1 1 | 81 | | 0.421899 | | 3 2 | 2 1 | 82 | | -0.190431 | | 4 1 | 1 5 | 65 | | 0.208987 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.525263 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.272264 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.272264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.139718 Printed all double excitations greater than 0.143104 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.431751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3606926293 9.8149457185 2 0.3800402982 10.3414225690 3 0.4004489908 10.8967713453 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.244033790767801 @@ 4 2 -124.224686121923497 @@ 4 3 -124.204277429294976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2624 % Double Excitation Contribution (+/-): 1.6580 % / 40.0796 % ||T1||/||T2|| : 1.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.487001 | | 2 3 | 2 1 | 113 | | 0.218010 | | 3 2 | 1 1 | 81 | | 0.487001 | | 3 2 | 2 1 | 82 | | -0.218010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.469691 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.253760 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.253760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.152660 Printed all double excitations greater than 0.129209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3113 % Double Excitation Contribution (+/-): 0.9212 % / 2.7675 % ||T1||/||T2|| : 5.1098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.622645 | | 2 3 | 2 1 | 113 | | -0.277458 | | 3 2 | 1 1 | 81 | | 0.622645 | | 3 2 | 2 1 | 82 | | -0.277458 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.009832 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.011633 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014979 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.008176 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.008850 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015854 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008675 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009186 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015854 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009186 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008675 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.009832 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.011633 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014979 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.008850 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.008176 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.011869 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.015857 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.007712 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.009850 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015813 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.019733 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.021266 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.025296 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.013813 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010119 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.026238 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.021618 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010810 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.021528 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.023542 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015459 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.015806 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032753 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.016063 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013121 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.017435 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010311 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.013255 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008595 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009988 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007923 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010496 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017452 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009248 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009143 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015878 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009614 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.009014 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.011071 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010810 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.021528 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.023542 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015459 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.015806 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032753 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.016063 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.017435 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.013255 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009988 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007923 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010496 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.015988 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021248 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.013591 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.011237 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010241 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010699 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.007747 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007755 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013121 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.009014 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.011071 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011869 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.015857 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007712 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.009850 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015813 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.019733 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038032 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017489 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.021073 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.017853 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.012159 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015878 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009614 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038032 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017489 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.021073 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.017853 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.012159 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.015988 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021248 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.013591 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.011237 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010241 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010699 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007747 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007755 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.021266 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.025296 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013813 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010119 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.026238 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.021618 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017452 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009248 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009143 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010311 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.007682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7176 % Double Excitation Contribution (+/-): 1.0674 % / 12.2149 % ||T1||/||T2|| : 2.5551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.594346 | | 2 3 | 2 1 | 113 | | 0.262563 | | 3 2 | 1 1 | 81 | | 0.594346 | | 3 2 | 2 1 | 82 | | -0.262563 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.229228 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.122622 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.122622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.186245 Printed all double excitations greater than 0.072890 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= 0.400449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361087 9.825686 2 0.380142 10.344200 3 0.400714 10.903988 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= 0.400714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361085 9.825618 2 0.380144 10.344244 3 0.400714 10.903981 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.204012476129165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7822 % Double Excitation Contribution (+/-): 1.6374 % / 39.5804 % ||T1||/||T2|| : 1.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.489180 | | 2 3 | 2 1 | 113 | | 0.218947 | | 3 2 | 1 1 | 81 | | 0.489180 | | 3 2 | 2 1 | 82 | | -0.218947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.466620 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.252173 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.252173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.153339 Printed all double excitations greater than 0.128402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3396 % Double Excitation Contribution (+/-): 0.9152 % / 2.7452 % ||T1||/||T2|| : 5.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.622764 | | 2 3 | 2 1 | 113 | | -0.277442 | | 3 2 | 1 1 | 81 | | 0.622764 | | 3 2 | 2 1 | 82 | | -0.277442 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.009787 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.011602 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014937 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.008161 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.008828 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015803 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008660 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009159 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015803 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009159 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008660 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.009787 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.011602 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014937 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.008828 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.008161 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.011812 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.015801 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.007684 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.009822 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015780 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.019700 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.021149 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.025158 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.013745 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010067 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.026140 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.021529 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010772 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.021462 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.023474 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015427 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.015775 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032472 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.015932 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013059 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.017370 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010291 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.013234 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008581 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009972 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007905 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010477 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017321 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009186 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009109 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015744 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009550 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008979 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.011063 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010772 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.021462 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.023474 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015427 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.015775 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032472 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.015932 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.017370 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.013234 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009972 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007905 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010477 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.015908 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021145 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.013542 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.011189 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010208 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010665 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.007730 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007737 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013059 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008979 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.011063 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011812 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.015801 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007684 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.009822 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015780 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.019700 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.037756 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017362 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.021001 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.017825 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.012140 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015744 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009550 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037756 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017362 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.021001 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.017825 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.012140 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.015908 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021145 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.013542 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.011189 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010208 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010665 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007730 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007737 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.021149 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.025158 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013745 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010067 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.026140 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.021529 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017321 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009186 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009109 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010291 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.007653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6007 % Double Excitation Contribution (+/-): 1.0613 % / 12.3379 % ||T1||/||T2|| : 2.5423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.593987 | | 2 3 | 2 1 | 113 | | 0.262281 | | 3 2 | 1 1 | 81 | | 0.593987 | | 3 2 | 2 1 | 82 | | -0.262281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.231191 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.123692 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.123692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.186119 Printed all double excitations greater than 0.073210 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= 0.380144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361337 9.832472 2 0.380204 10.345887 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.224522073825753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.1186 % Double Excitation Contribution (+/-): 1.6236 % / 39.2579 % ||T1||/||T2|| : 1.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.490598 | | 2 3 | 2 1 | 113 | | 0.219523 | | 3 2 | 1 1 | 81 | | 0.490598 | | 3 2 | 2 1 | 82 | | -0.219523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.464614 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.251146 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.251146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.153777 Printed all double excitations greater than 0.127877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3568 % Double Excitation Contribution (+/-): 0.9115 % / 2.7316 % ||T1||/||T2|| : 5.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.622840 | | 2 3 | 2 1 | 113 | | -0.277429 | | 3 2 | 1 1 | 81 | | 0.622840 | | 3 2 | 2 1 | 82 | | -0.277429 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.009763 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.011583 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014911 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.008153 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.008814 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015775 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008651 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009144 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015775 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009144 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008651 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.009763 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.011583 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014911 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.008814 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.008153 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.011771 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.015760 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.007664 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.009801 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015753 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.019673 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.021086 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.025074 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.013708 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010036 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.026083 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.021476 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010750 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.021424 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.023431 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015407 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.015755 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032304 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.015855 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013014 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.017330 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010274 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.013216 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008569 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009965 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007890 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010462 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017243 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009148 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009090 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015667 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009510 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008959 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.011055 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010750 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.021424 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.023431 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015407 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.015755 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032304 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.015855 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.017330 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.013216 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009965 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007890 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010462 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.015865 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021083 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.013513 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.011161 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010189 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010644 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.007720 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007725 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013014 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008959 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.011055 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011771 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.015760 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007664 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.009801 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015753 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.019673 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.037586 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017285 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.020960 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.017806 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.012134 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015667 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009510 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037586 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017285 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.020960 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.017806 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.012134 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.015865 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021083 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.013513 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.011161 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010189 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010644 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007720 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007725 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.021086 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.025074 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013708 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010036 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.026083 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.021476 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017243 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009148 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009090 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010274 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.007635 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361564 9.838662 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361564 9.838652 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.243162600998815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.4199 % Double Excitation Contribution (+/-): 1.6117 % / 38.9684 % ||T1||/||T2|| : 1.2101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.491861 | | 2 3 | 2 1 | 113 | | 0.220046 | | 3 2 | 1 1 | 81 | | 0.491861 | | 3 2 | 2 1 | 82 | | -0.220046 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.462812 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.250217 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.250217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.154169 Printed all double excitations greater than 0.127405 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1530112433 Total MP2 energy: -124.5780682227 Total CC2 energy: -124.5848063554 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3408286 | 9.27442 | 74803.232 | 96.78 | | ^1A1 | 2 | 0.3670454 | 9.98781 | 80557.164 | 97.00 | | ^1A1 | 3 | 0.3834418 | 10.43398 | 84155.740 | 93.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3003764 | 8.17366 | 65925.009 | 99.36 | | ^3A1 | 2 | 0.3365932 | 9.15917 | 73873.677 | 99.47 | | ^3A1 | 3 | 0.3645155 | 9.91897 | 80001.911 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2290016 | 6.23145 | 50260.033 | 96.95 | | ^1B1 | 2 | 0.3991181 | 10.86056 | 87596.296 | 96.68 | | ^1B1 | 3 | 0.4943099 | 13.45086 | 108488.489 | 93.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1202587 | 3.27240 | 26393.724 | 99.67 | | ^3B1 | 2 | 0.3889611 | 10.58417 | 85367.100 | 99.28 | | ^3B1 | 3 | 0.4686440 | 12.75245 | 102855.460 | 97.66 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2290016 | 6.23145 | 50260.033 | 96.95 | | ^1B2 | 2 | 0.3991181 | 10.86056 | 87596.296 | 96.68 | | ^1B2 | 3 | 0.4943099 | 13.45086 | 108488.489 | 93.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1202587 | 3.27240 | 26393.724 | 99.67 | | ^3B2 | 2 | 0.3889611 | 10.58417 | 85367.100 | 99.28 | | ^3B2 | 3 | 0.4686440 | 12.75245 | 102855.460 | 97.66 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3834414 | 10.43397 | 84155.668 | 92.28 | | ^1A2 | 2 | 0.3839030 | 10.44653 | 84256.966 | 92.87 | | ^1A2 | 3 | 0.5251842 | 14.29099 | 115264.615 | 95.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3748981 | 10.20150 | 82280.623 | 97.65 | | ^3A2 | 2 | 0.3833862 | 10.43247 | 84143.545 | 97.41 | | ^3A2 | 3 | 0.5184954 | 14.10898 | 113796.581 | 99.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2439777482 2 ^1A1 -124.2177609069 3 ^1A1 -124.2013645883 1 ^3A1 -124.2844299083 2 ^3A1 -124.2482131122 3 ^3A1 -124.2202908250 1 ^1B1 -124.3558047925 2 ^1B1 -124.1856882581 3 ^1B1 -124.0904964240 1 ^3B1 -124.4645477012 2 ^3B1 -124.1958452251 3 ^3B1 -124.1161623931 1 ^1B2 -124.3558047925 2 ^1B2 -124.1856882581 3 ^1B2 -124.0904964240 1 ^3B2 -124.4645477012 2 ^3B2 -124.1958452251 3 ^3B2 -124.1161623931 1 ^1A2 -124.2013649140 2 ^1A2 -124.2009033693 3 ^1A2 -124.0596221198 1 ^3A2 -124.2099082470 2 ^3A2 -124.2014201522 3 ^3A2 -124.0663109776 Total SCF energy: -124.1530112433 Total RSTAR energy: -124.5848063554 Total CCSD energy: -124.5890842506 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3459052 | 9.41256 | 75917.406 | 95.18 | | ^1A1 | 2 | 0.3672880 | 9.99442 | 80610.407 | 92.85 | | ^1A1 | 3 | 0.3878897 | 10.55502 | 85131.951 | 79.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3065227 | 8.34091 | 67273.966 | 99.01 | | ^3A1 | 2 | 0.3430123 | 9.33384 | 75282.508 | 99.11 | | ^3A1 | 3 | 0.3740010 | 10.17708 | 82083.729 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2301524 | 6.26276 | 50512.608 | 94.75 | | ^1B1 | 2 | 0.4007796 | 10.90577 | 87960.953 | 92.94 | | ^1B1 | 3 | 0.5052282 | 13.74796 | 110884.773 | 90.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1260051 | 3.42877 | 27654.922 | 99.49 | | ^3B1 | 2 | 0.3935715 | 10.70963 | 86378.966 | 98.80 | | ^3B1 | 3 | 0.4790284 | 13.03503 | 105134.586 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2301524 | 6.26276 | 50512.608 | 94.75 | | ^1B2 | 2 | 0.4007796 | 10.90577 | 87960.953 | 92.94 | | ^1B2 | 3 | 0.5052282 | 13.74796 | 110884.773 | 90.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1260051 | 3.42877 | 27654.922 | 99.49 | | ^3B2 | 2 | 0.3935715 | 10.70963 | 86378.966 | 98.80 | | ^3B2 | 3 | 0.4790284 | 13.03503 | 105134.586 | 97.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3878891 | 10.55500 | 85131.814 | 74.17 | | ^1A2 | 2 | 0.3986334 | 10.84737 | 87489.915 | 93.44 | | ^1A2 | 3 | 0.4350803 | 11.83914 | 95489.083 | 36.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3849645 | 10.47542 | 84489.942 | 89.08 | | ^3A2 | 2 | 0.3870863 | 10.53315 | 84955.627 | 97.85 | | ^3A2 | 3 | 0.4317506 | 11.74853 | 94758.298 | 57.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2431790945 2 ^1A1 -124.2217962078 3 ^1A1 -124.2011945391 1 ^3A1 -124.2825615053 2 ^3A1 -124.2460719020 3 ^3A1 -124.2150832581 1 ^1B1 -124.3589318724 2 ^1B1 -124.1883046548 3 ^1B1 -124.0838560446 1 ^3B1 -124.4630791549 2 ^3B1 -124.1955127179 3 ^3B1 -124.1100558248 1 ^1B2 -124.3589318724 2 ^1B2 -124.1883046548 3 ^1B2 -124.0838560446 1 ^3B2 -124.4630791549 2 ^3B2 -124.1955127179 3 ^3B2 -124.1100558248 1 ^1A2 -124.2011951616 2 ^1A2 -124.1904508615 3 ^1A2 -124.1540039693 1 ^3A2 -124.2041197463 2 ^3A2 -124.2019979278 3 ^3A2 -124.1573336724 Total SCF energy: -124.1530112433 Total RSTAR energy: -124.5890842506 Total CC3 energy: -124.6047264201 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3371970 | 9.17560 | 74006.177 | 93.63 | | ^1A1 | 2 | 0.3619777 | 9.84992 | 79444.928 | 90.45 | | ^1A1 | 3 | 0.3712265 | 10.10159 | 81474.788 | 57.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3000718 | 8.16537 | 65858.137 | 98.68 | | ^3A1 | 2 | 0.3395080 | 9.23848 | 74513.382 | 98.87 | | ^3A1 | 3 | 0.3691096 | 10.04398 | 81010.192 | 96.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2282453 | 6.21087 | 50094.054 | 93.91 | | ^1B1 | 2 | 0.3950722 | 10.75046 | 86708.332 | 91.01 | | ^1B1 | 3 | 0.4894832 | 13.31951 | 107429.138 | 76.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1270573 | 3.45740 | 27885.848 | 99.37 | | ^3B1 | 2 | 0.3881923 | 10.56325 | 85198.356 | 98.42 | | ^3B1 | 3 | 0.4656556 | 12.67113 | 102199.595 | 91.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2282453 | 6.21087 | 50094.054 | 93.91 | | ^1B2 | 2 | 0.3950722 | 10.75046 | 86708.332 | 91.01 | | ^1B2 | 3 | 0.4894832 | 13.31951 | 107429.138 | 76.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1270573 | 3.45740 | 27885.848 | 99.37 | | ^3B2 | 2 | 0.3881923 | 10.56325 | 85198.356 | 98.42 | | ^3B2 | 3 | 0.4656556 | 12.67113 | 102199.595 | 91.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3712252 | 10.10155 | 81474.522 | 48.80 | | ^1A2 | 2 | 0.3897374 | 10.60529 | 85537.473 | 89.02 | | ^1A2 | 3 | 0.4076680 | 11.09321 | 89472.782 | 51.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3615638 | 9.83865 | 79354.085 | 59.42 | | ^3A2 | 2 | 0.3802043 | 10.34589 | 83445.208 | 96.36 | | ^3A2 | 3 | 0.4007139 | 10.90398 | 87946.544 | 86.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2675294627 2 ^1A1 -124.2427486889 3 ^1A1 -124.2334999676 1 ^3A1 -124.3046546648 2 ^3A1 -124.2652184674 3 ^3A1 -124.2356168249 1 ^1B1 -124.3764811158 2 ^1B1 -124.2096541868 3 ^1B1 -124.1152432456 1 ^3B1 -124.4776691453 2 ^3B1 -124.2165341443 3 ^3B1 -124.1390707971 1 ^1B2 -124.3764811158 2 ^1B2 -124.2096541868 3 ^1B2 -124.1152432456 1 ^3B2 -124.4776691453 2 ^3B2 -124.2165341443 3 ^3B2 -124.1390707971 1 ^1A2 -124.2335011821 2 ^1A2 -124.2149890107 3 ^1A2 -124.1970584248 1 ^3A2 -124.2431626010 2 ^3A2 -124.2245220738 3 ^3A2 -124.2040124761 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 100433.875 25221.339 Date and time (Linux) : Wed Jan 22 16:43:48 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 hours 54 minutes 2 seconds Total wall time used in DALTON: 7 hours 0 minutes 24 seconds Date and time (Linux) : Wed Jan 22 16:43:48 2020 Host name : nazare086.cluster