************************************************************************ *************** 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 09:43:01 2020 Host name : nazare014.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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.88051817 Isotope 1 5 : 0.00000000 0.00000000 -1.51948183 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 -1.5194818345 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.242656 0.000000 1.000000 0.000000 IC 11.242656 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44951.92 MHz ( 1.499435 cm-1) @ Nuclear repulsion energy : 18.750000000000 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 0.32725432 0.83179745 2.77457765 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.65 seconds Total CPU time used in HERMIT: 4.97 seconds Total wall time used in HERMIT: 1.28 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 -26.384734 -7.704324 -1.728805 -0.799965 -0.393984 -0.173288 Huckel EWMO eigenvalues for symmetry : 2 -0.769184 -0.270716 Huckel EWMO eigenvalues for symmetry : 3 -0.769184 -0.270716 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:43:03 2020 Host name : nazare014.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 1.17 seconds WALL time used in FORMSUP is 0.63 seconds @ 1 -123.985311314 1.95D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996294 @ MULPOP B 0.36; F -0.36; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.152753034 3.91D-01 -1.67D-01 5 1 1 0 Virial theorem: -V/T = 2.001340 @ MULPOP B 0.17; F -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.164212870 1.33D-01 -1.15D-02 5 1 1 0 Virial theorem: -V/T = 1.999428 @ MULPOP B 0.17; F -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.165662943 5.95D-02 -1.45D-03 5 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP B 0.16; F -0.16; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.165866678 1.65D-02 -2.04D-04 5 1 1 0 Virial theorem: -V/T = 2.000424 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 6 -124.165896442 2.80D-03 -2.98D-05 5 1 1 0 Virial theorem: -V/T = 2.000531 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 7 -124.165897317 3.45D-04 -8.75D-07 5 1 1 0 Virial theorem: -V/T = 2.000538 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 8 -124.165897338 5.24D-05 -2.07D-08 5 1 1 0 Virial theorem: -V/T = 2.000538 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 9 -124.165897339 6.64D-06 -5.57D-10 5 1 1 0 Virial theorem: -V/T = 2.000538 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 10 -124.165897339 1.31D-06 -9.07D-12 5 1 1 0 Virial theorem: -V/T = 2.000538 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 11 -124.165897339 2.68D-07 4.83D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.165897338707 2.68D-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 -26.37471847 -7.71001734 -1.69551567 -0.85140075 -0.40593570 0.11713624 0.15196940 0.36095344 0.37162319 0.46557312 0.51786185 0.63237089 0.84150072 1.06636684 1.12358091 1.16524806 1.18270456 1.32007965 1.49216869 1.89199465 1.90944718 2.20076992 2.35032368 2.40885277 2.67591073 2 B1 -0.74267878 0.07749878 0.22461417 0.44548556 0.65100064 0.73399869 1.16101953 1.21294003 1.44449775 1.53158093 2.12493667 2.45810641 2.64806909 3.34138584 3.82530409 3.93319420 4.06497585 4.38625955 4.66752927 5.03896214 5.30251358 3 B2 -0.74267878 0.07749878 0.22461417 0.44548556 0.65100064 0.73399869 1.16101953 1.21294003 1.44449775 1.53158093 2.12493667 2.45810641 2.64806909 3.34138584 3.82530409 3.93319420 4.06497585 4.38625955 4.66752927 5.03896214 5.30251358 4 A2 0.37162319 1.06636684 1.18270456 1.89199465 2.40885277 3.38749640 3.58273268 3.89677252 5.03020490 5.31794096 5.63091729 11.88879926 12.15363951 14.93573409 15.58219214 31.43395395 E(LUMO) : 0.07749878 au (symmetry 3) - E(HOMO) : -0.40593570 au (symmetry 1) ------------------------------------------ gap : 0.48343447 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.538 0.975 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.165897338707 @ Nuclear repulsion: 18.750000000000 @ Electronic energy: -142.915897338707 @ Final gradient norm: 0.000000267755 Date and time (Linux) : Wed Jan 22 09:43:04 2020 Host name : nazare014.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 1.0007 -0.0129 0.0072 -0.0004 -0.1111 -0.1007 2 B :s 0.0004 0.0047 0.2163 -0.4568 0.7727 -0.6746 -0.7312 3 B :s -0.0004 -0.0071 0.0135 -0.0744 -0.0835 -3.6740 -3.2387 4 B :s -0.0000 0.0074 -0.0981 0.2226 0.1415 3.3481 4.3404 5 B :s -0.0001 -0.0014 -0.0527 0.1449 0.2151 7.1321 4.7322 6 B :pz 0.0003 0.0300 0.2175 -0.3625 -0.5569 0.2482 0.0137 7 B :pz -0.0007 -0.0177 -0.0065 -0.0249 0.0111 0.2437 -0.6716 8 B :pz 0.0003 -0.0176 -0.1061 0.2238 0.0579 -1.9325 3.1820 9 B :pz -0.0001 -0.0076 -0.0522 0.0985 0.0877 0.8345 -1.5905 10 B :dxx -0.0000 0.0001 -0.0042 0.0063 0.0059 0.1471 0.1388 11 B :dyy -0.0000 0.0001 -0.0042 0.0063 0.0059 0.1471 0.1388 12 B :dzz -0.0001 0.0000 0.0084 -0.0061 -0.0018 0.1610 0.1265 13 B :dxx -0.0000 -0.0025 -0.0016 -0.0083 -0.0173 -1.1864 -1.1236 14 B :dyy -0.0000 -0.0025 -0.0016 -0.0083 -0.0173 -1.1864 -1.1236 15 B :dzz -0.0003 -0.0035 0.0120 -0.0532 -0.0433 -1.3797 -1.0449 16 B :dxx -0.0000 -0.0004 -0.0023 -0.0057 -0.0161 -1.3166 -1.0107 17 B :dyy -0.0000 -0.0004 -0.0023 -0.0057 -0.0161 -1.3166 -1.0107 18 B :dzz 0.0000 -0.0007 0.0012 -0.0009 -0.0308 -1.4987 -0.9828 19 B :fxxz 0.0000 0.0006 -0.0013 0.0017 0.0010 0.0067 -0.0161 20 B :fyyz 0.0000 0.0006 -0.0013 0.0017 0.0010 0.0067 -0.0161 21 B :fzzz -0.0000 0.0004 0.0032 -0.0037 -0.0006 -0.0011 -0.0188 22 B :fxxz -0.0001 0.0005 0.0012 -0.0089 0.0021 0.1470 -0.3036 23 B :fyyz -0.0001 0.0005 0.0012 -0.0089 0.0021 0.1470 -0.3036 24 B :fzzz -0.0001 0.0001 0.0046 -0.0140 0.0006 0.1096 -0.3050 25 B :g500 0.0000 0.0001 -0.0002 0.0005 0.0010 0.0474 0.0473 26 B :g500 0.0000 0.0002 -0.0004 0.0010 0.0020 0.0947 0.0946 27 B :g500 -0.0000 0.0001 -0.0007 0.0032 0.0026 0.1073 0.0876 28 B :g500 0.0000 0.0001 -0.0002 0.0005 0.0010 0.0474 0.0473 29 B :g500 -0.0000 0.0001 -0.0007 0.0032 0.0026 0.1073 0.0876 30 B :g500 0.0000 0.0000 0.0007 0.0012 0.0011 0.0556 0.0397 31 F :s 1.0018 -0.0001 -0.0090 0.0000 -0.0003 0.0013 0.0050 32 F :s 0.0071 0.0021 0.9150 0.2275 -0.0923 -0.1217 0.1233 33 F :s 0.0001 -0.0008 0.0081 0.0114 -0.0007 -0.0557 -0.0386 34 F :s -0.0023 0.0023 -0.0183 0.0260 -0.0055 -0.0918 0.1073 35 F :s -0.0032 0.0036 -0.0447 0.0594 -0.0153 1.0640 -0.0178 36 F :pz -0.0051 -0.0022 -0.1025 0.8654 0.2109 -0.0615 -0.0574 37 F :pz 0.0029 0.0015 -0.0059 0.0134 0.0035 -0.0276 0.0935 38 F :pz 0.0013 -0.0075 0.0185 -0.0862 -0.0109 0.1474 -0.3925 39 F :pz 0.0012 -0.0005 0.0158 -0.0368 0.0092 -0.5000 0.2259 46 F :dxx 0.0002 -0.0003 0.0039 0.0112 0.0012 -0.0614 -0.0119 47 F :dyy 0.0002 -0.0003 0.0039 0.0112 0.0012 -0.0614 -0.0119 48 F :dzz 0.0005 0.0013 0.0081 0.0023 -0.0003 -0.0200 -0.0013 52 F :fxxz 0.0000 0.0007 -0.0013 0.0066 0.0006 -0.0201 0.0392 53 F :fyyz 0.0000 0.0007 -0.0013 0.0066 0.0006 -0.0201 0.0392 54 F :fzzz -0.0000 0.0004 -0.0025 0.0086 0.0017 -0.0250 0.0356 Orbital 8 9 10 11 12 13 14 1 B :s 0.1579 -0.0000 0.0518 0.2981 0.0187 -0.0509 -0.0000 2 B :s 0.6116 -0.0000 0.2150 0.6863 0.0401 0.0024 -0.0000 3 B :s 4.9266 -0.0000 2.1110 10.5316 1.3138 -2.4071 -0.0000 4 B :s -10.5117 -0.0000 3.2945 -18.4228 0.5198 2.8880 0.0000 5 B :s -3.9368 -0.0000 -5.3520 -8.1610 -2.3134 2.3838 0.0000 6 B :pz 0.1019 0.0000 0.3051 0.0683 0.7736 1.2764 0.0000 7 B :pz -0.9985 -0.0000 -0.8470 0.6365 2.6077 1.2888 -0.0000 8 B :pz 1.4620 -0.0000 9.3460 -3.8708 -8.3655 -6.5102 -0.0000 9 B :pz -0.7615 -0.0000 -1.2192 0.9633 0.0431 0.8592 -0.0000 10 B :dxx -0.2025 -0.1316 -0.0563 -0.4649 0.0205 0.0261 -0.3337 11 B :dyy -0.2025 0.1316 -0.0563 -0.4649 0.0205 0.0261 0.3337 12 B :dzz -0.2011 0.0000 -0.1601 -0.3527 -0.2253 0.2329 0.0000 13 B :dxx 1.6920 0.7551 0.5198 3.6499 -0.0348 -0.2857 2.3167 14 B :dyy 1.6920 -0.7551 0.5198 3.6499 -0.0348 -0.2857 -2.3167 15 B :dzz 1.2410 -0.0000 1.5183 3.1120 1.9081 -1.9341 -0.0000 16 B :dxx 1.5122 -0.6629 0.8869 2.5560 0.6867 -0.8373 -0.5588 17 B :dyy 1.5122 0.6629 0.8869 2.5560 0.6867 -0.8373 0.5588 18 B :dzz 0.1666 -0.0000 2.6164 2.8009 -0.3466 -0.1099 -0.0000 19 B :fxxz -0.0255 0.0012 -0.0100 0.0128 0.0429 0.0373 -0.0147 20 B :fyyz -0.0255 -0.0012 -0.0100 0.0128 0.0429 0.0373 0.0147 21 B :fzzz -0.0419 0.0000 0.0109 0.0200 0.0746 0.0127 0.0000 22 B :fxxz -0.3043 -0.0128 -0.5590 0.2948 1.0183 0.6466 0.1513 23 B :fyyz -0.3043 0.0128 -0.5590 0.2948 1.0183 0.6466 -0.1513 24 B :fzzz -0.5270 -0.0000 -0.2894 0.2881 1.1392 0.6129 -0.0000 25 B :g500 -0.0665 -0.0632 -0.0168 -0.1553 0.0167 -0.0053 -0.1763 26 B :g500 -0.1330 0.0000 -0.0337 -0.3105 0.0335 -0.0106 0.0000 27 B :g500 -0.1160 -0.0634 -0.0949 -0.2653 -0.1027 0.1100 -0.1740 28 B :g500 -0.0665 0.0632 -0.0168 -0.1553 0.0167 -0.0053 0.1763 29 B :g500 -0.1160 0.0634 -0.0949 -0.2653 -0.1027 0.1100 0.1740 30 B :g500 -0.0675 0.0000 -0.0527 -0.1094 -0.1066 0.1110 0.0000 31 F :s 0.0196 -0.0000 -0.0398 -0.0089 0.0230 -0.0305 -0.0000 32 F :s 0.0449 -0.0000 -0.4644 0.0819 0.0333 -0.1733 -0.0000 33 F :s -0.2748 -0.0000 0.5430 0.1036 -0.2151 0.2843 -0.0000 34 F :s -0.1665 -0.0000 0.7623 -0.1374 -0.4948 0.0314 0.0000 35 F :s 5.1713 0.0000 -10.9094 0.6942 0.3699 -0.7731 0.0000 36 F :pz 0.2097 0.0000 0.0939 -0.1748 -0.0224 0.5550 0.0000 37 F :pz 0.1862 -0.0000 -0.0258 -0.1613 -0.0148 -0.3579 -0.0000 38 F :pz -0.8085 0.0000 0.1277 0.6881 -0.1916 1.7523 0.0000 39 F :pz -1.3970 -0.0000 3.0649 -1.1578 2.4350 -1.5631 -0.0000 40 F :dxx -0.0076 -0.0008 0.0134 0.0046 -0.0091 0.0096 0.0029 41 F :dyy -0.0076 0.0008 0.0134 0.0046 -0.0091 0.0096 -0.0029 42 F :dzz -0.0070 -0.0000 0.0124 0.0019 -0.0066 0.0113 -0.0000 43 F :dxx -0.0176 -0.0022 0.0395 0.0078 -0.0211 0.0175 0.0058 44 F :dyy -0.0176 0.0022 0.0395 0.0078 -0.0211 0.0175 -0.0058 45 F :dzz -0.0280 -0.0000 0.0480 0.0078 0.0031 0.0220 -0.0000 46 F :dxx -0.2478 -0.0073 0.5860 0.0465 -0.2107 0.1706 0.0501 47 F :dyy -0.2478 0.0073 0.5860 0.0465 -0.2107 0.1706 -0.0501 48 F :dzz -0.1186 -0.0000 0.3606 0.0321 -0.3554 0.3001 -0.0000 52 F :fxxz 0.0629 0.0006 0.0187 -0.0703 0.0324 -0.1774 0.0018 53 F :fyyz 0.0629 -0.0006 0.0187 -0.0703 0.0324 -0.1774 -0.0018 54 F :fzzz 0.0519 -0.0000 0.0362 -0.0658 0.0546 -0.1890 -0.0000 57 F :g500 -0.0058 0.0000 0.0110 0.0025 -0.0021 0.0052 0.0002 59 F :g500 -0.0058 -0.0000 0.0110 0.0025 -0.0021 0.0052 -0.0002 Orbital 15 1 B :s -0.6017 2 B :s -3.4856 3 B :s -18.8552 4 B :s 41.7627 5 B :s 6.6256 6 B :pz -0.4211 7 B :pz 0.2822 8 B :pz 5.8721 9 B :pz -0.1029 10 B :dxx 0.8513 11 B :dyy 0.8513 12 B :dzz 0.5557 13 B :dxx -6.8129 14 B :dyy -6.8129 15 B :dzz -4.6056 16 B :dxx -2.8297 17 B :dyy -2.8297 18 B :dzz -1.4887 19 B :fxxz 0.0145 20 B :fyyz 0.0145 21 B :fzzz 0.0330 24 B :fzzz 0.3373 25 B :g500 0.2895 26 B :g500 0.5790 27 B :g500 0.4341 28 B :g500 0.2895 29 B :g500 0.4341 30 B :g500 0.1700 31 F :s -0.0716 33 F :s 1.0667 34 F :s 1.7929 35 F :s -16.7557 36 F :pz -0.0899 37 F :pz -0.2196 38 F :pz 1.0051 39 F :pz 3.9446 40 F :dxx 0.0308 41 F :dyy 0.0308 42 F :dzz 0.0264 43 F :dxx 0.0814 44 F :dyy 0.0814 45 F :dzz 0.0768 46 F :dxx 1.1169 47 F :dyy 1.1169 48 F :dzz 0.8815 52 F :fxxz -0.0787 53 F :fyyz -0.0787 54 F :fzzz -0.0683 55 F :g500 0.0104 56 F :g500 0.0209 57 F :g500 0.0215 58 F :g500 0.0104 59 F :g500 0.0215 60 F :g500 0.0107 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2291 -0.5551 -0.6371 0.1222 -1.2916 0.4676 -0.0182 2 B :px -0.0012 -0.2731 0.9417 -0.3093 -2.3395 1.0439 0.0274 3 B :px 0.0907 1.3692 -4.5667 1.4997 10.1929 -5.1063 -0.2080 4 B :px 0.0427 -0.9439 1.7687 -0.1720 -1.1774 -0.0192 -0.1380 5 B :dxz -0.0114 0.0158 0.0335 0.3061 0.0263 0.1244 -0.6931 6 B :dxz -0.0348 -0.0708 -0.2030 -1.8098 -0.2854 -0.8897 4.8223 7 B :dxz -0.0107 0.0210 0.1345 1.7192 -0.2055 -1.0630 -1.4800 8 B :fxxx 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053 9 B :fxyy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053 10 B :fxzz -0.0055 -0.0075 0.0252 -0.0074 -0.0563 0.0209 -0.0064 11 B :fxxx -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015 12 B :fxyy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015 13 B :fxzz -0.0115 -0.1425 0.4524 -0.0990 -1.1529 0.2925 -0.1096 14 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608 15 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608 16 B :g500 -0.0007 0.0056 0.0186 0.1528 0.0094 0.0519 -0.3805 17 F :px -0.9291 0.2663 0.1423 -0.2840 -0.0490 -0.3373 -0.3733 18 F :px 0.0066 0.0218 0.0170 -0.0194 0.1160 0.7258 0.3179 19 F :px -0.0047 -0.1087 -0.0672 0.0399 -0.5818 -3.3503 -1.4241 20 F :px 0.0052 0.1591 0.1055 -0.5620 0.6159 3.1192 1.1922 22 F :dxz 0.0036 0.0012 0.0050 -0.0042 0.0024 -0.0015 -0.0121 23 F :dxz 0.0161 -0.0046 0.0296 0.0113 -0.0501 -0.1365 -0.1381 24 F :fxxx -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046 25 F :fxyy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046 26 F :fxzz -0.0008 0.0007 0.0001 0.0015 0.0027 0.0140 0.0024 27 F :fxxx 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298 28 F :fxyy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298 29 F :fxzz -0.0032 0.0126 0.0039 -0.0126 0.0646 0.3556 0.1580 Orbital 8 9 10 11 1 B :px 0.0000 -0.0012 1.0880 -0.3541 2 B :px -0.0000 -0.1468 -2.1575 -0.0773 3 B :px 0.0000 1.5334 10.1155 -0.4682 4 B :px -0.0000 -0.0159 -1.2435 -0.1035 5 B :dxz 0.0000 -0.1516 0.1146 0.8308 6 B :dxz -0.0000 1.2321 -0.6713 -4.2671 7 B :dxz 0.0000 0.7272 0.0956 -0.2426 8 B :fxxx 0.0263 0.0145 -0.0732 -0.0088 9 B :fxyy -0.0790 0.0145 -0.0732 -0.0088 10 B :fxzz 0.0000 -0.0347 -0.0855 -0.0017 11 B :fxxx -0.2176 -0.3413 -1.4760 0.0602 12 B :fxyy 0.6527 -0.3413 -1.4760 0.0602 13 B :fxzz -0.0000 1.0959 -1.6001 -0.5063 14 B :g500 -0.0022 -0.0923 0.0533 0.3943 15 B :g500 0.0066 -0.0923 0.0533 0.3943 16 B :g500 0.0000 0.0010 0.0287 0.3298 17 F :px -0.0000 -0.2241 0.1061 0.5936 18 F :px -0.0000 0.7188 -0.2239 1.1884 19 F :px 0.0000 -3.0533 0.9282 -5.1858 20 F :px 0.0000 -1.0512 -0.1469 2.0946 21 F :dxz 0.0000 -0.0145 0.0032 -0.0010 22 F :dxz 0.0000 0.0036 -0.0067 -0.1131 23 F :dxz -0.0000 0.4465 -0.1668 -1.2112 24 F :fxxx -0.0002 0.0038 -0.0007 0.0282 25 F :fxyy 0.0005 0.0038 -0.0007 0.0282 26 F :fxzz -0.0000 0.0129 -0.0024 0.0258 27 F :fxxx -0.0003 0.2873 -0.0847 0.5835 28 F :fxyy 0.0008 0.2873 -0.0847 0.5835 29 F :fxzz -0.0000 0.2185 -0.0634 0.6164 30 F :g500 -0.0001 -0.0073 0.0037 0.0213 31 F :g500 0.0004 -0.0073 0.0037 0.0213 32 F :g500 -0.0000 -0.0061 0.0019 0.0180 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2291 -0.5551 -0.6371 0.1222 -1.2916 0.4676 -0.0182 2 B :py -0.0012 -0.2731 0.9417 -0.3093 -2.3395 1.0439 0.0274 3 B :py 0.0907 1.3692 -4.5667 1.4997 10.1929 -5.1063 -0.2080 4 B :py 0.0427 -0.9439 1.7687 -0.1720 -1.1774 -0.0192 -0.1380 5 B :dyz -0.0114 0.0158 0.0335 0.3061 0.0263 0.1244 -0.6931 6 B :dyz -0.0348 -0.0708 -0.2030 -1.8098 -0.2854 -0.8897 4.8223 7 B :dyz -0.0107 0.0210 0.1345 1.7192 -0.2055 -1.0630 -1.4800 8 B :fxxy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053 9 B :fyyy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053 10 B :fyzz -0.0055 -0.0075 0.0252 -0.0074 -0.0563 0.0209 -0.0064 11 B :fxxy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015 12 B :fyyy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015 13 B :fyzz -0.0115 -0.1425 0.4524 -0.0990 -1.1529 0.2925 -0.1096 14 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608 15 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608 16 B :g500 -0.0007 0.0056 0.0186 0.1528 0.0094 0.0519 -0.3805 17 F :py -0.9291 0.2663 0.1423 -0.2840 -0.0490 -0.3373 -0.3733 18 F :py 0.0066 0.0218 0.0170 -0.0194 0.1160 0.7258 0.3179 19 F :py -0.0047 -0.1087 -0.0672 0.0399 -0.5818 -3.3503 -1.4241 20 F :py 0.0052 0.1591 0.1055 -0.5620 0.6159 3.1192 1.1922 22 F :dyz 0.0036 0.0012 0.0050 -0.0042 0.0024 -0.0015 -0.0121 23 F :dyz 0.0161 -0.0046 0.0296 0.0113 -0.0501 -0.1365 -0.1381 24 F :fxxy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046 25 F :fyyy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046 26 F :fyzz -0.0008 0.0007 0.0001 0.0015 0.0027 0.0140 0.0024 27 F :fxxy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298 28 F :fyyy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298 29 F :fyzz -0.0032 0.0126 0.0039 -0.0126 0.0646 0.3556 0.1580 Orbital 8 9 10 11 1 B :py 0.0000 -0.0012 1.0880 -0.3541 2 B :py -0.0000 -0.1468 -2.1575 -0.0773 3 B :py 0.0000 1.5334 10.1155 -0.4682 4 B :py -0.0000 -0.0159 -1.2435 -0.1035 5 B :dyz 0.0000 -0.1516 0.1146 0.8308 6 B :dyz -0.0000 1.2321 -0.6713 -4.2671 7 B :dyz 0.0000 0.7272 0.0956 -0.2426 8 B :fxxy -0.0790 0.0145 -0.0732 -0.0088 9 B :fyyy 0.0263 0.0145 -0.0732 -0.0088 10 B :fyzz 0.0000 -0.0347 -0.0855 -0.0017 11 B :fxxy 0.6527 -0.3413 -1.4760 0.0602 12 B :fyyy -0.2176 -0.3413 -1.4760 0.0602 13 B :fyzz -0.0000 1.0959 -1.6001 -0.5063 14 B :g500 0.0066 -0.0923 0.0533 0.3943 15 B :g500 -0.0022 -0.0923 0.0533 0.3943 16 B :g500 0.0000 0.0010 0.0287 0.3298 17 F :py -0.0000 -0.2241 0.1061 0.5936 18 F :py 0.0000 0.7188 -0.2239 1.1884 19 F :py -0.0000 -3.0533 0.9282 -5.1858 20 F :py 0.0000 -1.0512 -0.1469 2.0946 21 F :dyz 0.0000 -0.0145 0.0032 -0.0010 22 F :dyz 0.0000 0.0036 -0.0067 -0.1131 23 F :dyz -0.0000 0.4465 -0.1668 -1.2112 24 F :fxxy 0.0005 0.0038 -0.0007 0.0282 25 F :fyyy -0.0002 0.0038 -0.0007 0.0282 26 F :fyzz 0.0000 0.0129 -0.0024 0.0258 27 F :fxxy 0.0008 0.2873 -0.0847 0.5835 28 F :fyyy -0.0003 0.2873 -0.0847 0.5835 29 F :fyzz 0.0000 0.2185 -0.0634 0.6164 30 F :g500 0.0004 -0.0073 0.0037 0.0213 31 F :g500 -0.0001 -0.0073 0.0037 0.0213 32 F :g500 -0.0000 -0.0061 0.0019 0.0180 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2632 -0.6674 -0.2517 0.1236 -1.6088 -0.0000 0.1051 2 B :dxy -1.5102 4.6333 1.7680 -0.8327 7.0357 0.0000 -0.4805 3 B :dxy 1.3257 -1.1177 -0.3524 -0.0383 -0.8537 -0.0000 -0.0098 4 B :fxyz -0.0024 -0.0293 0.1114 0.0611 -0.0313 -0.0000 -0.3938 5 B :fxyz 0.0256 0.3026 -0.9256 -0.7371 0.0372 0.0000 0.0203 6 B :g500 0.1263 -0.3526 -0.1319 0.0556 -0.7308 -0.2887 0.1415 7 B :g500 0.1263 -0.3526 -0.1319 0.0556 -0.7308 0.2887 0.1415 8 B :g500 0.1268 -0.3480 -0.1511 0.0631 -0.7368 0.0000 -0.5293 9 F :dxy 0.0016 0.0058 -0.0074 0.0027 0.0001 -0.0000 -0.0158 10 F :dxy 0.0044 0.0117 -0.0142 0.1165 -0.0057 0.0000 0.0242 11 F :dxy 0.0146 0.1002 -0.1401 1.2239 -0.0386 -0.0000 0.4866 12 F :fxyz -0.0000 -0.0030 0.0059 0.0011 -0.0009 0.0000 -0.0165 13 F :fxyz -0.0012 0.0036 -0.0294 -0.0006 0.0153 0.0000 0.2408 14 F :g500 0.0004 -0.0010 0.0016 -0.0255 0.0001 -0.0008 -0.0172 15 F :g500 0.0004 -0.0010 0.0016 -0.0255 0.0001 0.0008 -0.0172 16 F :g500 -0.0000 0.0005 0.0025 -0.0248 0.0009 -0.0000 -0.0065 Orbital 8 9 10 1 B :dxy -0.0070 0.3377 -0.0718 2 B :dxy 0.0793 5.2722 -1.6039 3 B :dxy 0.0145 -0.4989 0.0901 4 B :fxyz -1.0339 0.1136 0.3882 5 B :fxyz 0.6495 -0.0167 -0.1100 6 B :g500 -0.0572 -0.6768 0.1741 7 B :g500 -0.0572 -0.6768 0.1741 8 B :g500 0.3705 -0.5831 0.4581 9 F :dxy -0.0056 -0.0388 -0.1738 10 F :dxy -0.0331 -0.0107 -0.0144 11 F :dxy -0.2846 0.0630 0.3865 12 F :fxyz -0.0189 -0.0132 -0.0472 13 F :fxyz 0.1850 0.1831 0.6307 14 F :g500 -0.0021 -0.0256 -0.1106 15 F :g500 -0.0021 -0.0256 -0.1106 16 F :g500 -0.0162 -0.0200 -0.1069 Total CPU time used in SIRIUS : 2.64 seconds Total wall time used in SIRIUS : 1.00 seconds Date and time (Linux) : Wed Jan 22 09:43:04 2020 Host name : nazare014.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 : -124.5877915166670107 Iter. 1: Coupled cluster CC2 energy : -124.5875747571657399 Iter. 2: Coupled cluster CC2 energy : -124.5919578529503298 Iter. 3: Coupled cluster CC2 energy : -124.5934056996235029 Iter. 4: Coupled cluster CC2 energy : -124.5933180235926443 Iter. 5: Coupled cluster CC2 energy : -124.5933178612625625 Iter. 6: Coupled cluster CC2 energy : -124.5933329097173470 Iter. 7: Coupled cluster CC2 energy : -124.5933346416075267 Iter. 8: Coupled cluster CC2 energy : -124.5933343012814873 Iter. 9: Coupled cluster CC2 energy : -124.5933343011271006 CC2 energy converged to within 0.10D-07 is -124.593334301127 Final 2-norm of the CC vector function: 3.58862870D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1658973387 Total MP2 energy: -124.5877915167 Total CC2 energy: -124.5933343011 +--------------------------------------------+ ! 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.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3322253161 9.0403107216 2 0.3627102685 9.8698484734 3 0.4796610222 13.0522403663 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.261108984993172 @@ 1 2 -124.230624032614813 @@ 1 3 -124.113673278902311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1616 % Double Excitation Contribution : 2.8384 % ||T1||/||T2|| : 5.8507 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 | | 0.902847 | | 1 1 | 2 5 | 222 | | -0.340091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075641 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.036626 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.041721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2437 % Double Excitation Contribution : 2.7563 % ||T1||/||T2|| : 5.9397 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 | | 0.365972 | | 1 1 | 2 5 | 222 | | 0.903608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.073911 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.059301 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.034704 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.034652 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.033762 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.033762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6421 % Double Excitation Contribution : 7.3579 % ||T1||/||T2|| : 3.5483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | -0.239081 | | 2 2 | 1 1 | 276 | | -0.581159 | | 2 2 | 2 1 | 277 | | -0.256254 | | 3 3 | 1 1 | 307 | | -0.581159 | | 3 3 | 2 1 | 308 | | -0.256254 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.065242 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.062824 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.109190 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.065242 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.062824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.192501 Printed all double excitations greater than 0.054251 -------------------------- 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.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2962141390 8.0603967456 2 0.3318970044 9.0313769046 3 0.4150723611 11.2946934919 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.297120162096363 @@ 1 2 -124.261437296735082 @@ 1 3 -124.178261940062697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4069 % Double Excitation Contribution (+/-): 0.1439 % / 0.4492 % ||T1||/||T2|| : 12.9462 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 | | 0.928593 | | 1 1 | 3 5 | 223 | | 0.278745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.020755 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.018811 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.015761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5282 % Double Excitation Contribution (+/-): 0.0856 % / 0.3862 % ||T1||/||T2|| : 14.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.960771 | | 1 1 | 6 5 | 226 | | 0.211669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025878 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015044 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.019036 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.014452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1690 % Double Excitation Contribution (+/-): 0.8829 % / 0.9480 % ||T1||/||T2|| : 7.3223 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 | | 0.610285 | | 2 2 | 2 1 | 277 | | 0.308013 | | 3 3 | 1 1 | 307 | | 0.610285 | | 3 3 | 2 1 | 308 | | 0.308013 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027063 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2370573645 6.4506590241 2 0.3900238718 10.6130894256 3 0.5417336714 14.7413230707 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.356276936668692 @@ 2 2 -124.203310429365885 @@ 2 3 -124.051600629773489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0704 % Double Excitation Contribution : 2.9296 % ||T1||/||T2|| : 5.7563 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 | | 0.907295 | | 2 1 | 2 5 | 126 | | 0.351303 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.050228 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.050474 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.037572 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8036 % Double Excitation Contribution : 3.1964 % ||T1||/||T2|| : 5.5032 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 | | -0.365671 | | 2 1 | 2 5 | 126 | | 0.890228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040301 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.085386 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.068844 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.035757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7602 % Double Excitation Contribution : 6.2398 % ||T1||/||T2|| : 3.8764 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 | | 0.779146 | | 2 1 | 1 4 | 94 | | 0.456929 | | 2 1 | 2 4 | 95 | | 0.209330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.084072 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.052673 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.068502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.193660 Printed all double excitations greater than 0.049959 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284862465 3.4962886203 2 0.3779034649 10.2832763779 3 0.5218886052 14.2013113508 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.464848054585815 @@ 2 2 -124.215430836216967 @@ 2 3 -124.071445695929285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6904 % Double Excitation Contribution (+/-): 0.0689 % / 0.2407 % ||T1||/||T2|| : 17.9446 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 | | 0.845223 | | 2 1 | 2 5 | 126 | | 0.512929 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.014698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199690 Printed all double excitations greater than 0.011128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3353 % Double Excitation Contribution (+/-): 0.1151 % / 0.5496 % ||T1||/||T2|| : 12.2246 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 | | -0.521689 | | 2 1 | 2 5 | 126 | | 0.826354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031328 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.017711 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8401 % Double Excitation Contribution (+/-): 0.6774 % / 1.4825 % ||T1||/||T2|| : 6.7304 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 | | -0.855452 | | 2 1 | 2 4 | 95 | | -0.452489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.032360 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035870 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.034554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029393 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2370573645 6.4506590241 2 0.3900238718 10.6130894256 3 0.5417336714 14.7413230707 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.356276936668678 @@ 3 2 -124.203310429365800 @@ 3 3 -124.051600629773475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0704 % Double Excitation Contribution : 2.9296 % ||T1||/||T2|| : 5.7563 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 | | 0.907295 | | 3 1 | 2 5 | 126 | | 0.351303 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.050228 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.050474 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.037572 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8036 % Double Excitation Contribution : 3.1964 % ||T1||/||T2|| : 5.5032 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 | | -0.365671 | | 3 1 | 2 5 | 126 | | 0.890228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040301 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.085386 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.068844 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.035757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7602 % Double Excitation Contribution : 6.2398 % ||T1||/||T2|| : 3.8764 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 | | 0.779146 | | 3 1 | 1 4 | 94 | | 0.456929 | | 3 1 | 2 4 | 95 | | 0.209330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.068502 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.084072 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.052673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.193660 Printed all double excitations greater than 0.049959 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284862465 3.4962886203 2 0.3779034649 10.2832763779 3 0.5218886052 14.2013113508 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.464848054585815 @@ 3 2 -124.215430836216868 @@ 3 3 -124.071445695929285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6904 % Double Excitation Contribution (+/-): 0.0689 % / 0.2407 % ||T1||/||T2|| : 17.9446 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 | | 0.845223 | | 3 1 | 2 5 | 126 | | 0.512929 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.014698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199690 Printed all double excitations greater than 0.011128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3353 % Double Excitation Contribution (+/-): 0.1151 % / 0.5496 % ||T1||/||T2|| : 12.2246 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 | | -0.521689 | | 3 1 | 2 5 | 126 | | 0.826354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031328 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.017711 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8401 % Double Excitation Contribution (+/-): 0.6774 % / 1.4825 % ||T1||/||T2|| : 6.7304 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 | | -0.855452 | | 3 1 | 2 4 | 95 | | -0.452489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034554 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.035870 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.032360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029393 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4395123132 11.9597384192 2 0.4396823081 11.9643642149 3 0.5148809780 14.0106241159 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.153821987937405 @@ 4 2 -124.153651993068749 @@ 4 3 -124.078453323084815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7504 % Double Excitation Contribution : 6.2496 % ||T1||/||T2|| : 3.8731 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 | | -0.607561 | | 2 3 | 2 1 | 113 | | -0.297582 | | 3 2 | 1 1 | 81 | | 0.607561 | | 3 2 | 2 1 | 82 | | 0.297582 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.058860 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.058860 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.058860 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.058860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1743 % Double Excitation Contribution : 6.8257 % ||T1||/||T2|| : 3.6947 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 | | 0.605919 | | 2 3 | 2 1 | 113 | | 0.297431 | | 3 2 | 1 1 | 81 | | 0.605919 | | 3 2 | 2 1 | 82 | | 0.297431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.061057 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.061057 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.067255 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.067255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193054 Printed all double excitations greater than 0.052252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4542 % Double Excitation Contribution : 4.5458 % ||T1||/||T2|| : 4.5824 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 | | 0.972737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.123376 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.047062 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.047062 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.075484 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.058454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042642 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4277264400 11.6390284950 2 0.4389090389 11.9433224908 3 0.5078410606 13.8190582183 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.165607861150917 @@ 4 2 -124.154425262223270 @@ 4 3 -124.085493240500909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0132 % Double Excitation Contribution (+/-): 0.5457 % / 1.4411 % ||T1||/||T2|| : 7.0236 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 | | 0.613443 | | 2 3 | 2 1 | 113 | | 0.303781 | | 3 2 | 1 1 | 81 | | 0.613443 | | 3 2 | 2 1 | 82 | | 0.303781 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.007565 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.007345 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.007345 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.007565 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.010185 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.012074 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007250 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.008093 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.016403 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.018046 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006715 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.006904 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.008630 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.007433 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.012987 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009155 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.009806 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.009730 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.006773 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.010798 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.009708 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.025064 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.014037 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013862 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015051 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.011559 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012621 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.009814 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008562 | | 4 1 1 1 | 14 29 4 4 | 62 194 | (-) 78544 | 0.005683 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.008174 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.009755 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012939 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.008823 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007397 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006201 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.011992 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009112 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005795 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006536 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.007709 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.009099 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.005993 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.009806 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.009730 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.006773 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.010798 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.009708 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.025064 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.014037 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015051 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012621 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008562 | | 4 1 1 1 | 1 48 1 5 | 1 268 | (-) 88991 | 0.005683 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.008174 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.009755 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007541 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.008228 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007669 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.006249 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.006006 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006707 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013862 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005795 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.007709 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.009099 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.005993 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.010185 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.012074 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.007250 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.008093 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.016403 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.018046 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006715 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.006904 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028190 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.015035 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017074 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.015111 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009449 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006030 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.011992 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009112 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006536 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.028190 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.015035 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017074 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.015111 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.009449 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006030 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007541 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.008228 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007669 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.006249 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.006006 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006707 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.008630 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.007433 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.012987 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009155 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012939 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.008823 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007397 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006201 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.011559 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.009814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.005638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7574 % Double Excitation Contribution (+/-): 0.5800 % / 1.6627 % ||T1||/||T2|| : 6.6023 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 | | 0.620939 | | 2 3 | 2 1 | 113 | | 0.302676 | | 3 2 | 1 1 | 81 | | -0.620939 | | 3 2 | 2 1 | 82 | | -0.302676 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.033232 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.033232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4253 % Double Excitation Contribution (+/-): 0.0950 % / 0.4797 % ||T1||/||T2|| : 13.1536 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 | | 0.984136 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028413 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.015665 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.018222 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.016421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015161 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 : -124.5933343011271006 Iter. 1: Coupled cluster CCSD energy : -124.5891558725473516 Iter. 2: Coupled cluster CCSD energy : -124.5975342118682079 Iter. 3: Coupled cluster CCSD energy : -124.5996035869137444 Iter. 4: Coupled cluster CCSD energy : -124.5990340352460066 Iter. 5: Coupled cluster CCSD energy : -124.5990781109436796 Iter. 6: Coupled cluster CCSD energy : -124.5990609728870169 Iter. 7: Coupled cluster CCSD energy : -124.5990587932258791 Iter. 8: Coupled cluster CCSD energy : -124.5990581789522338 Iter. 9: Coupled cluster CCSD energy : -124.5990583392970876 Iter. 10: Coupled cluster CCSD energy : -124.5990581493297356 Iter. 11: Coupled cluster CCSD energy : -124.5990581744075598 Iter. 12: Coupled cluster CCSD energy : -124.5990581655480440 CCSD energy converged to within 0.10D-07 is -124.599058165548 Final 2-norm of the CC vector function: 4.33443119D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1658973387 Total RSTAR energy: -124.5933343011 Total CCSD energy: -124.5990581655 +--------------------------------------------+ ! 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 0.3353220817 9.1245779990 2 0.3622928661 9.8584903752 3 0.4912431610 13.3674063932 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.263736083856699 @@ 1 2 -124.236765299475209 @@ 1 3 -124.107815004595210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3383 % Double Excitation Contribution : 4.6617 % ||T1||/||T2|| : 4.5223 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 | | 0.902987 | | 1 1 | 2 5 | 222 | | -0.318095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.088639 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069258 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.060310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7093 % Double Excitation Contribution : 6.2907 % ||T1||/||T2|| : 3.8596 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 | | 0.337390 | | 1 1 | 2 5 | 222 | | 0.892407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094426 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.067130 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.053831 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.083871 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.083871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193607 Printed all double excitations greater than 0.050162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.1589 % Double Excitation Contribution : 61.8411 % ||T1||/||T2|| : 0.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.132995 | | 1 1 | 3 5 | 223 | | 0.207530 | | 2 2 | 1 1 | 276 | | -0.348539 | | 2 2 | 2 1 | 277 | | -0.139825 | | 3 3 | 1 1 | 307 | | -0.348539 | | 3 3 | 2 1 | 308 | | -0.139825 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.360747 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.379110 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.360747 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.379110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.123546 Printed all double excitations greater than 0.157278 -------------------------- 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 0.3014248402 8.2021871372 2 0.3371123387 9.1732933714 3 0.4204743525 11.4416891563 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.297633325344492 @@ 1 2 -124.261945826807548 @@ 1 3 -124.178583813049187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0413 % Double Excitation Contribution (+/-): 0.1632 % / 0.7956 % ||T1||/||T2|| : 10.1638 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 | | 0.926310 | | 1 1 | 3 5 | 223 | | 0.275963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024283 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025733 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.021019 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022310 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.024271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1539 % Double Excitation Contribution (+/-): 0.0834 % / 0.7627 % ||T1||/||T2|| : 10.8257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.956552 | | 1 1 | 6 5 | 226 | | 0.212722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034515 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026046 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.018767 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021046 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.021626 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019329 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.018720 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.018720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1554 % Double Excitation Contribution (+/-): 0.7302 % / 1.1144 % ||T1||/||T2|| : 7.2947 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 | | 0.605264 | | 2 2 | 2 1 | 277 | | 0.311641 | | 3 3 | 1 1 | 307 | | 0.605264 | | 3 3 | 2 1 | 308 | | 0.311641 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.033279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027163 ******************************************************************************* -------------------------- 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 0.2376244557 6.4660903630 2 0.3910016140 10.6396951456 3 0.5504362189 14.9781314358 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.361433709802242 @@ 2 2 -124.208056551534796 @@ 2 3 -124.048621946638733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8908 % Double Excitation Contribution : 5.1092 % ||T1||/||T2|| : 4.3096 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 | | 0.894969 | | 2 1 | 2 5 | 126 | | 0.352949 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.072252 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081284 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.050719 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194824 Printed all double excitations greater than 0.045207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4025 % Double Excitation Contribution : 6.5975 % ||T1||/||T2|| : 3.7626 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 | | -0.359300 | | 2 1 | 2 5 | 126 | | 0.871201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.053976 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.115301 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.126122 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.076728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193290 Printed all double excitations greater than 0.051371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6848 % Double Excitation Contribution : 14.3152 % ||T1||/||T2|| : 2.4465 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 | | 0.725884 | | 1 2 | 2 1 | 157 | | -0.191881 | | 2 1 | 1 4 | 94 | | 0.445054 | | 2 1 | 2 4 | 95 | | 0.214302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.170176 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.206372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.185132 Printed all double excitations greater than 0.075671 ******************************************************************************* -------------------------- 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 0.1335785048 3.6348560170 2 0.3812228974 10.3736027315 3 0.5322851212 14.4842149431 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.465479660721769 @@ 2 2 -124.217835268120339 @@ 2 3 -124.066773044316264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4977 % Double Excitation Contribution (+/-): 0.0714 % / 0.4309 % ||T1||/||T2|| : 14.0738 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 | | 0.844494 | | 2 1 | 2 5 | 126 | | 0.512190 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023276 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016655 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.015098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8361 % Double Excitation Contribution (+/-): 0.1239 % / 1.0400 % ||T1||/||T2|| : 9.2152 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 | | -0.519640 | | 2 1 | 2 5 | 126 | | 0.824915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.023526 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046722 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023316 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8031 % Double Excitation Contribution (+/-): 0.5175 % / 1.6795 % ||T1||/||T2|| : 6.6722 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 | | -0.843222 | | 2 1 | 2 4 | 95 | | -0.458433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | 0.007589 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.010017 | | 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006787 | | 2 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | -0.007300 | | 2 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | 0.006261 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.008902 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.013399 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | -0.008873 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.024051 | | 2 1 1 1 | 10 30 4 3 | 103 140 | (-) 31517 | -0.006770 | | 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | 0.010181 | | 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.016874 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006922 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.014885 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.009608 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.017948 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.010368 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.017255 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.021070 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.024806 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | 0.011969 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.013757 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.013702 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.016907 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | -0.010928 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.012554 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.008901 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.011358 | | 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006822 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.019165 | | 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.010494 | | 2 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | 0.006584 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.012933 | | 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | 0.009926 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.015218 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.011207 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.009071 | | 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | 0.005973 | | 2 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | 0.007379 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | 0.011635 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.014140 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.008295 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.009782 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.006970 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008848 | | 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | 0.005950 | | 2 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | 0.006828 | | 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.008341 | | 2 1 1 1 | 30 35 1 3 | 30 145 | (-) 32574 | 0.006116 | | 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | 0.007157 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016318 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.010552 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.009720 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.017116 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.014397 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | -0.006163 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.016255 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.016535 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | -0.011237 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.012151 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.012878 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.013326 | | 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.009228 | | 2 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.006764 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.009512 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.020499 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.013240 | | 2 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.006654 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.015427 | | 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | -0.008889 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011515 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.007974 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.011391 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.011988 | | 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.010317 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | 0.008641 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | 0.007743 | | 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007967 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.014777 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.006247 | | 1 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.007402 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.024643 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | -0.014337 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.011720 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.016997 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | -0.010023 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | 0.012357 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | -0.009670 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | 0.011703 | | 1 1 2 1 | 51 31 1 3 | 206 141 | (-) 31846 | 0.006121 | | 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.006384 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023807 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.012653 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.010265 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.007845 | | 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.010251 | | 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | -0.006745 | | 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | 0.013668 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016255 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.011391 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.006163 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009608 | | 4 3 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | 0.006584 | | 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.009228 | | 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007967 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.016493 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.012278 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.008443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.005929 ******************************************************************************* -------------------------- 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 0.2376244557 6.4660903630 2 0.3910016140 10.6396951456 3 0.5504362189 14.9781314358 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.361433709802242 @@ 3 2 -124.208056551534696 @@ 3 3 -124.048621946638747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8908 % Double Excitation Contribution : 5.1092 % ||T1||/||T2|| : 4.3096 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 | | 0.894969 | | 3 1 | 2 5 | 126 | | 0.352949 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.072252 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081284 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.050719 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194824 Printed all double excitations greater than 0.045207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4025 % Double Excitation Contribution : 6.5975 % ||T1||/||T2|| : 3.7626 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 | | -0.359300 | | 3 1 | 2 5 | 126 | | 0.871201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.053976 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.115301 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.126122 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.076728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193290 Printed all double excitations greater than 0.051371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6848 % Double Excitation Contribution : 14.3152 % ||T1||/||T2|| : 2.4465 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 | | 0.725884 | | 1 3 | 2 1 | 173 | | -0.191881 | | 3 1 | 1 4 | 94 | | 0.445054 | | 3 1 | 2 4 | 95 | | 0.214302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.170176 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.206372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.185132 Printed all double excitations greater than 0.075671 ******************************************************************************* -------------------------- 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 0.1335785048 3.6348560170 2 0.3812228974 10.3736027315 3 0.5322851212 14.4842149431 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.465479660721783 @@ 3 2 -124.217835268120240 @@ 3 3 -124.066773044316264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4977 % Double Excitation Contribution (+/-): 0.0714 % / 0.4309 % ||T1||/||T2|| : 14.0738 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 | | 0.844494 | | 3 1 | 2 5 | 126 | | 0.512190 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023276 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016655 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.015098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8361 % Double Excitation Contribution (+/-): 0.1239 % / 1.0400 % ||T1||/||T2|| : 9.2152 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 | | -0.519640 | | 3 1 | 2 5 | 126 | | 0.824915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.023526 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046722 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023316 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8031 % Double Excitation Contribution (+/-): 0.5175 % / 1.6795 % ||T1||/||T2|| : 6.6722 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 | | -0.843222 | | 3 1 | 2 4 | 95 | | -0.458433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | 0.007589 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.010017 | | 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006787 | | 3 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | -0.007300 | | 3 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | 0.006261 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.008902 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.013399 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | -0.008873 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.024051 | | 3 1 1 1 | 10 30 4 3 | 103 140 | (-) 31517 | -0.006770 | | 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | 0.010181 | | 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.016874 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006922 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.014885 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.009608 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.017948 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.010368 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.017255 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.024643 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.014337 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.011720 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.016997 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | -0.010023 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.012357 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.009670 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.011703 | | 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006745 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.019165 | | 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.010494 | | 3 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | -0.006584 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.012933 | | 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | 0.009926 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.014140 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.009782 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008848 | | 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | 0.005950 | | 3 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | 0.006828 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.015218 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.011207 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.009071 | | 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | 0.005973 | | 3 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | 0.007379 | | 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.008341 | | 3 1 1 1 | 30 35 1 3 | 30 145 | (-) 32574 | 0.006116 | | 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | 0.007157 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016318 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.010552 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.009720 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.017116 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.014397 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.006163 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.016255 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.016535 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | -0.011237 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.012151 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.012878 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.013326 | | 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.009228 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.020499 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.013240 | | 3 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.006654 | | 3 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.006764 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.015427 | | 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | -0.008889 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011515 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.007974 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.011391 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.011988 | | 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.010317 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | 0.008641 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | 0.007743 | | 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007967 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.014777 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.006247 | | 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.010251 | | 4 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.007402 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.024806 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | -0.013757 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.016907 | | 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.012554 | | 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | 0.011358 | | 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | -0.006822 | | 1 1 3 1 | 35 31 1 3 | 206 141 | (-) 31846 | 0.006121 | | 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.006384 | | 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | 0.013668 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023807 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.012653 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.010265 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.007845 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016255 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.011391 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.006163 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009608 | | 4 2 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | 0.006584 | | 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | 0.010928 | | 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.008901 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.009512 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.016493 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.012278 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | -0.011635 | | 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.008295 | | 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.006970 | | 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.009228 | | 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007967 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.021070 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | -0.011969 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.013702 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.008443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.005929 ******************************************************************************* -------------------------- 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 0.4203358995 11.4379216582 2 0.4493273388 12.2268188521 3 0.4634985585 12.6124373561 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.178722266060575 @@ 4 2 -124.149730826748979 @@ 4 3 -124.135559607047213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8400 % Double Excitation Contribution : 56.1600 % ||T1||/||T2|| : 0.8835 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 | | 0.336900 | | 2 3 | 2 1 | 113 | | 0.173729 | | 3 2 | 1 1 | 81 | | 0.336900 | | 3 2 | 2 1 | 82 | | 0.173729 | | 4 1 | 1 5 | 65 | | -0.365542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.533984 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.320787 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.320787 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.154848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.132424 Printed all double excitations greater than 0.149880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7667 % Double Excitation Contribution : 6.2333 % ||T1||/||T2|| : 3.8785 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 | | -0.603229 | | 2 3 | 2 1 | 113 | | -0.301768 | | 3 2 | 1 1 | 81 | | 0.603229 | | 3 2 | 2 1 | 82 | | 0.301768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.016334 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.016334 | | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.010895 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.024639 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.013437 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.016645 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.011207 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.010895 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.024639 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.013437 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.016645 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.011207 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.024639 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.016645 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.013437 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.011207 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.010895 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024639 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.016645 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.013437 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.011207 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.010895 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.016723 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011009 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.017513 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.012595 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.028945 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.011634 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.028047 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.010124 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.021872 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016723 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.028848 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.011593 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.021897 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.045939 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.025806 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026956 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.021241 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.017115 | | 4 1 1 1 | 14 29 4 4 | 62 194 | 78544 | -0.010349 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.016657 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.023599 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016119 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015374 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.012392 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.011040 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.023791 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016119 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.012859 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.011417 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.016041 | | 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.011001 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016723 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.028848 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.011593 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.021897 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.045939 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.025806 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026956 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.021241 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.017115 | | 4 1 1 1 | 1 48 1 5 | 1 268 | 88991 | 0.010349 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.016657 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.028921 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.014129 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011009 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.019179 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.011364 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.011417 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.010608 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.016041 | | 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.011001 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.010608 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.017513 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.012595 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.028945 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.011634 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.045939 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.025999 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.032015 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.027744 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.020189 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.011240 | | 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | 0.011613 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.023791 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016119 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012859 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.016723 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011009 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.045939 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.025999 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.032015 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.027744 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.020189 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.011240 | | 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | -0.011613 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.028921 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.014129 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011009 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.019179 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.011364 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.028047 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.010124 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.021872 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.023599 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016119 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015374 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.012392 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.011040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193666 Printed all double excitations greater than 0.009987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6615 % Double Excitation Contribution : 26.3385 % ||T1||/||T2|| : 1.6723 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 | | 0.476736 | | 2 3 | 2 1 | 113 | | 0.234024 | | 3 2 | 1 1 | 81 | | 0.476736 | | 3 2 | 2 1 | 82 | | 0.234024 | | 4 1 | 1 5 | 65 | | 0.389121 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.345760 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.202082 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.202082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.171653 Printed all double excitations greater than 0.102642 ******************************************************************************* -------------------------- 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 0.4192003478 11.4070217252 2 0.4353961875 11.8477329407 3 0.4668441120 12.7034744985 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.179857817738494 @@ 4 2 -124.163661978082416 @@ 4 3 -124.132214053522560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3815 % Double Excitation Contribution (+/-): 0.7023 % / 30.9163 % ||T1||/||T2|| : 1.4706 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 | | 0.514615 | | 2 3 | 2 1 | 113 | | 0.260756 | | 3 2 | 1 1 | 81 | | -0.514615 | | 3 2 | 2 1 | 82 | | -0.260756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.388984 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.241128 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.241128 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.124539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.165386 Printed all double excitations greater than 0.112461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0479 % Double Excitation Contribution (+/-): 0.4833 % / 1.4688 % ||T1||/||T2|| : 7.0871 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 | | 0.608456 | | 2 3 | 2 1 | 113 | | 0.308186 | | 3 2 | 1 1 | 81 | | 0.608456 | | 3 2 | 2 1 | 82 | | 0.308186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005820 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005820 | | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.005731 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007417 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.011621 | | 4 2 2 1 | 6 1 1 5 | 161 125 | (-) 28185 | 0.005652 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006307 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005613 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.007846 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.011447 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.006559 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007663 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.011447 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007663 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.006559 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.005731 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005613 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.007417 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.011621 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.007846 | | 3 1 1 2 | 1 22 5 1 | 125 177 | (-) 39901 | -0.005652 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006307 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.005601 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006290 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008959 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006544 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011712 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.014843 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.005937 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.013480 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.014609 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007953 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.015583 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.011241 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.008082 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.013383 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.014698 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.008553 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.005726 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.012190 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.011162 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017761 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.010487 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008776 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.012679 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.007707 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010391 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.006839 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008222 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.006240 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.008704 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011182 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.007219 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007626 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006273 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009478 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.007179 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006160 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.005886 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008157 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.005595 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.008082 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.013383 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.014698 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008553 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.005726 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.012190 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.011162 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017761 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.010487 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.012679 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010391 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008222 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.006240 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.008704 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.011759 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.014963 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009639 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.007412 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.008611 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.009896 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007176 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005951 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008776 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.005886 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008157 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.005595 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006290 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.008959 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006544 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.011712 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.014843 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.005937 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.022281 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.012289 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015964 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.014187 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010222 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.005768 | | 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | 0.006009 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009478 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.007179 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006160 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.005601 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.022281 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.012289 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015964 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.014187 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010222 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.005768 | | 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.006009 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.011759 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.014963 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009639 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.007412 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.008611 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.009896 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007176 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005951 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.013480 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.014609 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007953 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.015583 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.011241 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011182 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.007219 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007626 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006273 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.007707 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.005589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7030 % Double Excitation Contribution (+/-): 0.5179 % / 15.7792 % ||T1||/||T2|| : 2.2663 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 | | 0.570013 | | 2 3 | 2 1 | 113 | | 0.282052 | | 3 2 | 1 1 | 81 | | -0.570013 | | 3 2 | 2 1 | 82 | | -0.282052 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.271460 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.165949 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.165949 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.083381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.182979 Printed all double excitations greater than 0.080739 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 : -124.5990581655480440 Iter. 1: Coupled cluster CC3 energy : -124.6132509807571012 Iter. 2: Coupled cluster CC3 energy : -124.6127963294841265 Iter. 3: Coupled cluster CC3 energy : -124.6133952459645400 Iter. 4: Coupled cluster CC3 energy : -124.6135997322160591 Iter. 5: Coupled cluster CC3 energy : -124.6135741580629031 Iter. 6: Coupled cluster CC3 energy : -124.6135723989584534 Iter. 7: Coupled cluster CC3 energy : -124.6135739294139881 Iter. 8: Coupled cluster CC3 energy : -124.6135734862492086 Iter. 9: Coupled cluster CC3 energy : -124.6135734754898863 Iter. 10: Coupled cluster CC3 energy : -124.6135734779919346 CC3 energy converged to within 0.10D-07 is -124.613573477992 Final 2-norm of the CC vector function: 9.05456706D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1658973387 Total RSTAR energy: -124.5990581655 Total CC3 energy: -124.6135734780 +--------------------------------------------+ ! 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= 0.491243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3272389627 8.9046251415 2 0.3577573893 9.7350737748 3 0.4592501966 12.4968335486 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.286334515330083 @@ 1 2 -124.255816088670585 @@ 1 3 -124.154323281377671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0772 % Double Excitation Contribution : 5.9228 % ||T1||/||T2|| : 3.9855 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 | | 0.896998 | | 1 1 | 2 5 | 222 | | -0.319295 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.097108 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070596 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066632 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057038 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0243 % Double Excitation Contribution : 7.9757 % ||T1||/||T2|| : 3.3968 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 | | 0.315626 | | 1 1 | 2 5 | 222 | | 0.890939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.099021 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069662 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.104197 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.104197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8805 % Double Excitation Contribution : 82.1195 % ||T1||/||T2|| : 0.4666 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 | | 0.099398 | | 1 1 | 2 5 | 222 | | 0.184950 | | 1 1 | 3 5 | 223 | | 0.199293 | | 2 2 | 1 1 | 276 | | -0.181724 | | 3 3 | 1 1 | 307 | | -0.181724 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.425119 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.435655 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.425119 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.435655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.084571 Printed all double excitations greater than 0.181240 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= 0.459250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327414 8.909383 2 0.357850 9.737595 3 0.459615 12.506752 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= 0.459615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327412 8.909342 2 0.357849 9.737572 3 0.459611 12.506661 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.153962115894572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0966 % Double Excitation Contribution : 5.9034 % ||T1||/||T2|| : 3.9924 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 | | 0.897077 | | 1 1 | 2 5 | 222 | | -0.319323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.096989 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070592 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066564 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056818 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194007 Printed all double excitations greater than 0.048594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0451 % Double Excitation Contribution : 7.9549 % ||T1||/||T2|| : 3.4016 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 | | 0.315961 | | 1 1 | 2 5 | 222 | | 0.890932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098942 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069616 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.103995 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.103995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.191880 Printed all double excitations greater than 0.056409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0349 % Double Excitation Contribution : 81.9651 % ||T1||/||T2|| : 0.4691 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 | | 0.099221 | | 1 1 | 2 5 | 222 | | 0.184672 | | 1 1 | 3 5 | 223 | | 0.199829 | | 2 2 | 1 1 | 276 | | -0.183314 | | 3 3 | 1 1 | 307 | | -0.183314 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.424591 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.435377 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.424591 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.435377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.084935 Printed all double excitations greater than 0.181069 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= 0.357849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327930 8.923419 2 0.358125 9.745090 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= 0.358125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327929 8.923390 2 0.358125 9.745074 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.255448579508538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1537 % Double Excitation Contribution : 5.8463 % ||T1||/||T2|| : 4.0131 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 | | 0.897300 | | 1 1 | 2 5 | 222 | | -0.319407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.096643 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070598 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066363 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056164 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1048 % Double Excitation Contribution : 7.8952 % ||T1||/||T2|| : 3.4155 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 | | 0.316915 | | 1 1 | 2 5 | 222 | | 0.890910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098764 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069504 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.103409 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.103409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056197 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328072 8.927306 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328072 8.927292 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 -124.285501522677038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1696 % Double Excitation Contribution : 5.8304 % ||T1||/||T2|| : 4.0189 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 | | 0.897378 | | 1 1 | 2 5 | 222 | | -0.319397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.096540 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070598 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066301 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055987 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194082 Printed all double excitations greater than 0.048293 -------------------------- 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= 0.420474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2951513664 8.0314772307 2 0.3340972188 9.0912477848 3 0.4171800824 11.3520475076 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.318422111610460 @@ 1 2 -124.279476259173350 @@ 1 3 -124.196393395567441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7451 % Double Excitation Contribution (+/-): 0.2296 % / 1.0253 % ||T1||/||T2|| : 8.8706 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 | | 0.925253 | | 1 1 | 3 5 | 223 | | 0.266672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026470 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027384 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022895 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025077 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024754 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9722 % Double Excitation Contribution (+/-): 0.1143 % / 0.9135 % ||T1||/||T2|| : 9.8128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.952874 | | 1 1 | 6 5 | 226 | | 0.209845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036603 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026359 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021425 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.022042 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.021111 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.021111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1039 % Double Excitation Contribution (+/-): 1.2934 % / 1.6027 % ||T1||/||T2|| : 5.7904 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 | | 0.600347 | | 2 2 | 2 1 | 277 | | 0.313179 | | 3 3 | 1 1 | 307 | | 0.600347 | | 3 3 | 2 1 | 308 | | 0.313179 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.051879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034036 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= 0.417180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295161 8.031731 2 0.334102 9.091380 3 0.417184 11.352167 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.196388993518539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7451 % Double Excitation Contribution (+/-): 0.2297 % / 1.0252 % ||T1||/||T2|| : 8.8707 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 | | 0.925257 | | 1 1 | 3 5 | 223 | | 0.266671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026469 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027384 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022895 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025077 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024753 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9721 % Double Excitation Contribution (+/-): 0.1143 % / 0.9135 % ||T1||/||T2|| : 9.8127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.952879 | | 1 1 | 6 5 | 226 | | 0.209846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036604 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026359 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021425 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.022042 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.021111 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.021111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1054 % Double Excitation Contribution (+/-): 1.2925 % / 1.6021 % ||T1||/||T2|| : 5.7920 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 | | 0.600354 | | 2 2 | 2 1 | 277 | | 0.313183 | | 3 3 | 1 1 | 307 | | 0.600354 | | 3 3 | 2 1 | 308 | | 0.313183 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.051845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034027 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= 0.334102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295513 8.041324 2 0.334298 9.096722 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= 0.334298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295513 8.041310 2 0.334298 9.096715 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.279275349370835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7563 % Double Excitation Contribution (+/-): 0.2271 % / 1.0166 % ||T1||/||T2|| : 8.9111 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 | | 0.925344 | | 1 1 | 3 5 | 223 | | 0.266981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026376 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027344 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022885 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025070 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024522 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9780 % Double Excitation Contribution (+/-): 0.1132 % / 0.9088 % ||T1||/||T2|| : 9.8413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.953061 | | 1 1 | 6 5 | 226 | | 0.209950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036536 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026364 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021398 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.022031 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.021056 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.021056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020218 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295670 8.045584 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295669 8.045573 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.317904105820602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7613 % Double Excitation Contribution (+/-): 0.2260 % / 1.0127 % ||T1||/||T2|| : 8.9293 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 | | 0.925331 | | 1 1 | 3 5 | 223 | | 0.267156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026336 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027310 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022875 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025060 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024422 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022259 ******************************************************************************* -------------------------- 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= 0.550436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347364430 6.3875035398 2 0.3859693682 10.5027607706 3 0.5370935634 14.6150593112 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.378837034945164 @@ 2 2 -124.227604109819652 @@ 2 3 -124.076479914562810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0360 % Double Excitation Contribution : 5.9640 % ||T1||/||T2|| : 3.9708 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 | | 0.895549 | | 2 1 | 2 5 | 126 | | 0.340725 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.080737 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.087028 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.052876 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193944 Printed all double excitations greater than 0.048843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8663 % Double Excitation Contribution : 8.1337 % ||T1||/||T2|| : 3.3607 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 | | -0.343417 | | 2 1 | 2 5 | 126 | | 0.869151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057212 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.129351 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.140450 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.081478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191694 Printed all double excitations greater than 0.057039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4958 % Double Excitation Contribution : 37.5042 % ||T1||/||T2|| : 1.2909 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 | | 0.442780 | | 2 1 | 1 4 | 94 | | 0.517479 | | 2 1 | 2 4 | 95 | | 0.261127 | | 2 1 | 3 5 | 127 | | 0.215992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.283460 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.355079 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.136673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8965 Printed all single excitations greater than 0.158109 Printed all double excitations greater than 0.122481 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= 0.537094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234776 6.388592 2 0.386017 10.504047 3 0.537205 14.618088 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= 0.537205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234776 6.388584 2 0.386016 10.504038 3 0.537204 14.618067 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.076369380236045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0401 % Double Excitation Contribution : 5.9599 % ||T1||/||T2|| : 3.9723 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 | | 0.895540 | | 2 1 | 2 5 | 126 | | 0.340793 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.080676 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.087005 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.052869 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8732 % Double Excitation Contribution : 8.1268 % ||T1||/||T2|| : 3.3623 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 | | -0.343518 | | 2 1 | 2 5 | 126 | | 0.869149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057201 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.129260 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.140424 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.081468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191701 Printed all double excitations greater than 0.057015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6691 % Double Excitation Contribution : 37.3309 % ||T1||/||T2|| : 1.2957 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 | | 0.444141 | | 2 1 | 1 4 | 94 | | 0.517857 | | 2 1 | 2 4 | 95 | | 0.261278 | | 2 1 | 3 5 | 127 | | 0.215750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.282736 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.354120 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.136278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8968 Printed all single excitations greater than 0.158328 Printed all double excitations greater than 0.122198 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= 0.386016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235201 6.400151 2 0.386515 10.517603 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= 0.386515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235200 6.400120 2 0.386514 10.517567 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 -124.227059976165606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0894 % Double Excitation Contribution : 5.9106 % ||T1||/||T2|| : 3.9898 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 | | 0.895474 | | 2 1 | 2 5 | 126 | | 0.341591 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.080208 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.086761 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.052737 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193999 Printed all double excitations greater than 0.048623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9683 % Double Excitation Contribution : 8.0317 % ||T1||/||T2|| : 3.3839 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 | | -0.344634 | | 2 1 | 2 5 | 126 | | 0.869206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057057 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.128389 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.139669 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.081268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191800 Printed all double excitations greater than 0.056681 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235575 6.410317 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235574 6.410296 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 -124.377999423931783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1322 % Double Excitation Contribution : 5.8678 % ||T1||/||T2|| : 4.0053 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 | | 0.895449 | | 2 1 | 2 5 | 126 | | 0.342207 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079808 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.086547 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.052627 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048447 ******************************************************************************* -------------------------- 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= 0.532285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1337505571 3.6395377972 2 0.3762301744 10.2377438281 3 0.5216094036 14.1937138880 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.479822920902848 @@ 2 2 -124.237343303552038 @@ 2 3 -124.091964074422975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3778 % Double Excitation Contribution (+/-): 0.0907 % / 0.5315 % ||T1||/||T2|| : 12.6382 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 | | 0.847952 | | 2 1 | 2 5 | 126 | | 0.506091 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026229 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018195 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5320 % Double Excitation Contribution (+/-): 0.1800 % / 1.2880 % ||T1||/||T2|| : 8.1928 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 | | -0.510924 | | 2 1 | 2 5 | 126 | | 0.829081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.032815 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050913 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9293 % Double Excitation Contribution (+/-): 1.6933 % / 5.3774 % ||T1||/||T2|| : 3.6253 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 | | -0.825428 | | 2 1 | 2 4 | 95 | | -0.453754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.069364 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.083040 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.096540 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.058710 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.054046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192800 Printed all double excitations greater than 0.053181 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= 0.521609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133765 3.639922 2 0.376253 10.238371 3 0.521703 14.196256 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.091870643821920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3780 % Double Excitation Contribution (+/-): 0.0907 % / 0.5313 % ||T1||/||T2|| : 12.6401 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 | | 0.847937 | | 2 1 | 2 5 | 126 | | 0.506115 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026230 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018197 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5321 % Double Excitation Contribution (+/-): 0.1799 % / 1.2880 % ||T1||/||T2|| : 8.1930 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 | | -0.510964 | | 2 1 | 2 5 | 126 | | 0.829058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.032815 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050915 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0388 % Double Excitation Contribution (+/-): 1.6652 % / 5.2959 % ||T1||/||T2|| : 3.6559 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 | | -0.825865 | | 2 1 | 2 4 | 95 | | -0.454012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.068283 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.082022 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.095082 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.057900 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.053206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052768 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= 0.376253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133990 3.646067 2 0.376761 10.252197 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= 0.376761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133990 3.646053 2 0.376760 10.252172 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 -124.236813088987873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3843 % Double Excitation Contribution (+/-): 0.0897 % / 0.5261 % ||T1||/||T2|| : 12.7045 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 | | 0.847719 | | 2 1 | 2 5 | 126 | | 0.506505 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026095 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018146 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5530 % Double Excitation Contribution (+/-): 0.1759 % / 1.2711 % ||T1||/||T2|| : 8.2527 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 | | -0.511661 | | 2 1 | 2 5 | 126 | | 0.828721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.032163 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050720 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024059 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134311 3.654790 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134311 3.654783 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 -124.479262682302590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3928 % Double Excitation Contribution (+/-): 0.0883 % / 0.5189 % ||T1||/||T2|| : 12.7945 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 | | 0.847427 | | 2 1 | 2 5 | 126 | | 0.507027 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025912 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018075 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015584 ******************************************************************************* -------------------------- 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= 0.550436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347364430 6.3875035398 2 0.3859693682 10.5027607706 3 0.5370935634 14.6150593112 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.378837034945164 @@ 3 2 -124.227604109819481 @@ 3 3 -124.076479914562825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0360 % Double Excitation Contribution : 5.9640 % ||T1||/||T2|| : 3.9708 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 | | 0.895549 | | 3 1 | 2 5 | 126 | | 0.340725 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.080737 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.087028 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.052876 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193944 Printed all double excitations greater than 0.048843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8663 % Double Excitation Contribution : 8.1337 % ||T1||/||T2|| : 3.3607 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 | | -0.343417 | | 3 1 | 2 5 | 126 | | 0.869151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057212 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.129351 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.140450 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.081478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191694 Printed all double excitations greater than 0.057039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4958 % Double Excitation Contribution : 37.5042 % ||T1||/||T2|| : 1.2909 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 | | 0.442780 | | 3 1 | 1 4 | 94 | | 0.517479 | | 3 1 | 2 4 | 95 | | 0.261127 | | 3 1 | 3 5 | 127 | | 0.215992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.283460 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.355079 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.136673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8965 Printed all single excitations greater than 0.158109 Printed all double excitations greater than 0.122481 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= 0.537094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234776 6.388592 2 0.386017 10.504047 3 0.537205 14.618088 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= 0.537205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234776 6.388584 2 0.386016 10.504038 3 0.537204 14.618067 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.076369380236045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0401 % Double Excitation Contribution : 5.9599 % ||T1||/||T2|| : 3.9723 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 | | 0.895540 | | 3 1 | 2 5 | 126 | | 0.340793 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.080676 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.087005 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.052869 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8732 % Double Excitation Contribution : 8.1268 % ||T1||/||T2|| : 3.3623 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 | | -0.343518 | | 3 1 | 2 5 | 126 | | 0.869149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057201 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.129260 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.140424 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.081468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191701 Printed all double excitations greater than 0.057015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6691 % Double Excitation Contribution : 37.3309 % ||T1||/||T2|| : 1.2957 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 | | 0.444141 | | 3 1 | 1 4 | 94 | | 0.517857 | | 3 1 | 2 4 | 95 | | 0.261278 | | 3 1 | 3 5 | 127 | | 0.215750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.282736 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.354120 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.136278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8968 Printed all single excitations greater than 0.158328 Printed all double excitations greater than 0.122198 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= 0.386016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235201 6.400151 2 0.386515 10.517603 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= 0.386515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235200 6.400120 2 0.386514 10.517567 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 -124.227059976165449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0894 % Double Excitation Contribution : 5.9106 % ||T1||/||T2|| : 3.9898 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 | | 0.895474 | | 3 1 | 2 5 | 126 | | 0.341591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.080208 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.086761 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.052737 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193999 Printed all double excitations greater than 0.048623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9683 % Double Excitation Contribution : 8.0317 % ||T1||/||T2|| : 3.3839 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 | | -0.344634 | | 3 1 | 2 5 | 126 | | 0.869206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057057 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.128389 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.139669 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.081268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191800 Printed all double excitations greater than 0.056681 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235575 6.410317 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235574 6.410296 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 -124.377999423931783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1322 % Double Excitation Contribution : 5.8678 % ||T1||/||T2|| : 4.0053 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 | | 0.895449 | | 3 1 | 2 5 | 126 | | 0.342207 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079808 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.086547 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.052627 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048447 ******************************************************************************* -------------------------- 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= 0.532285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1337505571 3.6395377972 2 0.3762301744 10.2377438281 3 0.5216094036 14.1937138880 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.479822920902848 @@ 3 2 -124.237343303551867 @@ 3 3 -124.091964074422961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3778 % Double Excitation Contribution (+/-): 0.0907 % / 0.5315 % ||T1||/||T2|| : 12.6382 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 | | 0.847952 | | 3 1 | 2 5 | 126 | | 0.506091 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026229 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018195 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5320 % Double Excitation Contribution (+/-): 0.1800 % / 1.2880 % ||T1||/||T2|| : 8.1928 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 | | -0.510924 | | 3 1 | 2 5 | 126 | | 0.829081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.032815 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050913 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9293 % Double Excitation Contribution (+/-): 1.6933 % / 5.3774 % ||T1||/||T2|| : 3.6253 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 | | -0.825428 | | 3 1 | 2 4 | 95 | | -0.453754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.083040 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.069364 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.096540 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.058710 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.054046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192800 Printed all double excitations greater than 0.053181 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= 0.521609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133765 3.639922 2 0.376253 10.238371 3 0.521703 14.196256 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.091870643821906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3780 % Double Excitation Contribution (+/-): 0.0907 % / 0.5313 % ||T1||/||T2|| : 12.6401 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 | | 0.847937 | | 3 1 | 2 5 | 126 | | 0.506115 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026230 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018197 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5321 % Double Excitation Contribution (+/-): 0.1799 % / 1.2880 % ||T1||/||T2|| : 8.1930 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 | | -0.510964 | | 3 1 | 2 5 | 126 | | 0.829058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.032815 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050915 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0388 % Double Excitation Contribution (+/-): 1.6652 % / 5.2959 % ||T1||/||T2|| : 3.6559 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 | | -0.825865 | | 3 1 | 2 4 | 95 | | -0.454012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.082022 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.068283 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.095082 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.057900 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.053206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052768 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= 0.376253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133990 3.646067 2 0.376761 10.252197 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= 0.376761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133990 3.646053 2 0.376760 10.252172 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 -124.236813088987716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3843 % Double Excitation Contribution (+/-): 0.0897 % / 0.5261 % ||T1||/||T2|| : 12.7045 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 | | 0.847719 | | 3 1 | 2 5 | 126 | | 0.506505 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026095 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018146 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5530 % Double Excitation Contribution (+/-): 0.1759 % / 1.2711 % ||T1||/||T2|| : 8.2527 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 | | -0.511661 | | 3 1 | 2 5 | 126 | | 0.828721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.032163 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050720 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024059 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134311 3.654790 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134311 3.654783 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 -124.479262682302590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3928 % Double Excitation Contribution (+/-): 0.0883 % / 0.5189 % ||T1||/||T2|| : 12.7945 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 | | 0.847427 | | 3 1 | 2 5 | 126 | | 0.507027 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025912 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018075 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015584 ******************************************************************************* -------------------------- 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= 0.463499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3935978928 10.7103434843 2 0.4423951497 12.0381843907 3 0.4509080051 12.2698309709 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.219975585225725 @@ 4 2 -124.171178328305544 @@ 4 3 -124.162665472861789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5268 % Double Excitation Contribution : 75.4732 % ||T1||/||T2|| : 0.5701 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 | | 0.218334 | | 2 3 | 2 1 | 113 | | 0.115209 | | 3 2 | 1 1 | 81 | | 0.218334 | | 3 2 | 2 1 | 82 | | 0.115209 | | 4 1 | 1 5 | 65 | | -0.331105 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.629572 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.373565 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.373565 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.179052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.099049 Printed all double excitations greater than 0.173751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1283 % Double Excitation Contribution : 9.8717 % ||T1||/||T2|| : 3.0216 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 | | -0.588615 | | 2 3 | 2 1 | 113 | | -0.301503 | | 3 2 | 1 1 | 81 | | 0.588615 | | 3 2 | 2 1 | 82 | | 0.301503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065997 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.065997 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.065997 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.189872 Printed all double excitations greater than 0.062839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4606 % Double Excitation Contribution : 19.5394 % ||T1||/||T2|| : 2.0293 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 | | 0.539983 | | 2 3 | 2 1 | 113 | | 0.275065 | | 3 2 | 1 1 | 81 | | 0.539983 | | 3 2 | 2 1 | 82 | | 0.275065 | | 4 1 | 1 5 | 65 | | 0.218328 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.242735 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.138696 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.138696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.179400 Printed all double excitations greater than 0.088407 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= 0.450908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393726 10.713821 2 0.442434 12.039245 3 0.450957 12.271159 Converged root to diff. -0.000049 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.162616663833603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5735 % Double Excitation Contribution : 75.4265 % ||T1||/||T2|| : 0.5708 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 | | 0.218658 | | 2 3 | 2 1 | 113 | | 0.115381 | | 3 2 | 1 1 | 81 | | 0.218658 | | 3 2 | 2 1 | 82 | | 0.115381 | | 4 1 | 1 5 | 65 | | -0.331246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.629323 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.373482 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.373482 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.179030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.099143 Printed all double excitations greater than 0.173697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1506 % Double Excitation Contribution : 9.8494 % ||T1||/||T2|| : 3.0254 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 | | -0.588698 | | 2 3 | 2 1 | 113 | | -0.301526 | | 3 2 | 1 1 | 81 | | 0.588698 | | 3 2 | 2 1 | 82 | | 0.301526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065858 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.065858 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.065858 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.189895 Printed all double excitations greater than 0.062767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4572 % Double Excitation Contribution : 19.5428 % ||T1||/||T2|| : 2.0290 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 | | 0.539924 | | 2 3 | 2 1 | 113 | | 0.275025 | | 3 2 | 1 1 | 81 | | 0.539924 | | 3 2 | 2 1 | 82 | | 0.275025 | | 4 1 | 1 5 | 65 | | 0.218644 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.243018 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.138893 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.138893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.179396 Printed all double excitations greater than 0.088414 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= 0.442434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393812 10.716170 2 0.442461 12.039987 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.171112091583595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6037 % Double Excitation Contribution : 75.3963 % ||T1||/||T2|| : 0.5712 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 | | 0.218771 | | 2 3 | 2 1 | 113 | | 0.115438 | | 3 2 | 1 1 | 81 | | 0.218771 | | 3 2 | 2 1 | 82 | | 0.115438 | | 4 1 | 1 5 | 65 | | -0.331500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.629170 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.373432 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.373432 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.179039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.099204 Printed all double excitations greater than 0.173662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1674 % Double Excitation Contribution : 9.8326 % ||T1||/||T2|| : 3.0283 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 | | -0.588761 | | 2 3 | 2 1 | 113 | | -0.301535 | | 3 2 | 1 1 | 81 | | 0.588761 | | 3 2 | 2 1 | 82 | | 0.301535 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065764 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.065764 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.065764 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.189913 Printed all double excitations greater than 0.062714 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394291 10.729214 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394287 10.729091 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.219286620837622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8147 % Double Excitation Contribution : 75.1853 % ||T1||/||T2|| : 0.5745 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 | | 0.220055 | | 2 3 | 2 1 | 113 | | 0.116108 | | 3 2 | 1 1 | 81 | | 0.220055 | | 3 2 | 2 1 | 82 | | 0.116108 | | 4 1 | 1 5 | 65 | | -0.332440 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.628094 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.373011 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.373011 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.178943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.099629 Printed all double excitations greater than 0.173419 ******************************************************************************* -------------------------- 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= 0.466844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3850498781 10.4777401721 2 0.4303139420 11.7094380067 3 0.4496931110 12.2367720205 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.228523599924173 @@ 4 2 -124.183259535991368 @@ 4 3 -124.163880366974752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9998 % Double Excitation Contribution (+/-): 1.4590 % / 66.5413 % ||T1||/||T2|| : 0.6860 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 | | 0.350803 | | 2 3 | 2 1 | 113 | | 0.181356 | | 3 2 | 1 1 | 81 | | -0.350803 | | 3 2 | 2 1 | 82 | | -0.181356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.576914 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.355886 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.355886 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.186759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.113137 Printed all double excitations greater than 0.164924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8789 % Double Excitation Contribution (+/-): 0.7487 % / 2.3723 % ||T1||/||T2|| : 5.5714 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 | | 0.601989 | | 2 3 | 2 1 | 113 | | 0.310369 | | 3 2 | 1 1 | 81 | | 0.601989 | | 3 2 | 2 1 | 82 | | 0.310369 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.008048 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.009238 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014549 | | 4 2 2 1 | 6 1 1 5 | 161 125 | (-) 28185 | 0.007199 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007289 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007520 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009747 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.014566 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007637 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009625 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.014566 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009625 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007637 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.008048 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007520 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.009238 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014549 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009747 | | 3 1 1 2 | 1 22 5 1 | 125 177 | (-) 39901 | -0.007199 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007289 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007197 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.008526 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.011395 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.008204 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.013981 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.017288 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.018824 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.022176 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.010935 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007297 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.019944 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.015190 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010632 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.016635 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.018731 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010759 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007318 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.014496 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013343 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027575 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.016304 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011996 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016053 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009222 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012300 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008101 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009185 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.007684 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.010368 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.017036 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010897 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009667 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007502 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.015099 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011027 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007975 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008148 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008958 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010632 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.016635 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.018731 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010759 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007318 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.014496 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013343 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027575 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.016304 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016053 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012300 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009185 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.007684 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.010368 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016324 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021809 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012394 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.010135 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010851 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012782 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008736 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007385 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011996 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008148 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008958 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.008526 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.011395 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.008204 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.013981 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.017288 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032677 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018233 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.019592 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.016444 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.011243 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.015099 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.011027 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007975 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007197 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.032677 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018233 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.019592 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.016444 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.011243 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016324 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021809 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012394 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.010135 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010851 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012782 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008736 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007385 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.018824 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.022176 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010935 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007297 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.019944 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.015190 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.017036 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010897 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009667 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007502 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009222 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.007067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1504 % Double Excitation Contribution (+/-): 0.7798 % / 6.0698 % ||T1||/||T2|| : 3.6877 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 | | 0.598476 | | 2 3 | 2 1 | 113 | | 0.304857 | | 3 2 | 1 1 | 81 | | -0.598476 | | 3 2 | 2 1 | 82 | | -0.304857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.129809 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.078753 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.078753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193029 Printed all double excitations greater than 0.052343 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= 0.449693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385269 10.483715 2 0.430350 11.710407 3 0.449768 12.238816 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.163805237079188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1487 % Double Excitation Contribution (+/-): 1.4530 % / 66.3983 % ||T1||/||T2|| : 0.6883 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 | | 0.351614 | | 2 3 | 2 1 | 113 | | 0.181784 | | 3 2 | 1 1 | 81 | | -0.351614 | | 3 2 | 2 1 | 82 | | -0.181784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.576274 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.355540 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.355540 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.186567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.113400 Printed all double excitations greater than 0.164744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8888 % Double Excitation Contribution (+/-): 0.7468 % / 2.3644 % ||T1||/||T2|| : 5.5805 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 | | 0.602033 | | 2 3 | 2 1 | 113 | | 0.310369 | | 3 2 | 1 1 | 81 | | 0.602033 | | 3 2 | 2 1 | 82 | | 0.310369 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.008034 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.009223 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014526 | | 4 2 2 1 | 6 1 1 5 | 161 125 | (-) 28185 | 0.007190 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007283 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007509 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009733 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.014545 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007631 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009612 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.014545 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009612 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007631 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.008034 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007509 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.009223 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014526 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009733 | | 3 1 1 2 | 1 22 5 1 | 125 177 | (-) 39901 | -0.007190 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007283 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007185 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.008506 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.011375 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.008191 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.013966 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.017272 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.018797 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.022134 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.010916 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007284 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.019906 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.015162 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010614 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.016616 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.018708 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010742 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007308 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.014480 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013331 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027474 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.016248 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011967 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016025 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009211 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012286 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008093 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009180 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.007675 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.010357 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016984 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010866 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009653 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007495 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.015046 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010995 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007961 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008137 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008955 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010614 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.016616 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.018708 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010742 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007308 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.014480 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013331 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027474 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.016248 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016025 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012286 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009180 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.007675 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.010357 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016301 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021772 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012371 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.010117 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010838 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012767 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008725 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007376 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011967 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008137 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008955 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.008506 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.011375 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.008191 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.013966 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.017272 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032578 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018179 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.019565 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.016430 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.011238 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.015046 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010995 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007961 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007185 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.032578 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018179 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.019565 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.016430 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.011238 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016301 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021772 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012371 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.010117 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010838 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012767 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008725 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007376 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.018797 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.022134 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010916 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007284 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.019906 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.015162 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016984 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010866 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009653 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007495 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009211 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.007055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1444 % Double Excitation Contribution (+/-): 0.7774 % / 6.0782 % ||T1||/||T2|| : 3.6860 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 | | 0.598462 | | 2 3 | 2 1 | 113 | | 0.304837 | | 3 2 | 1 1 | 81 | | -0.598462 | | 3 2 | 2 1 | 82 | | -0.304837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.130217 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.078987 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.078987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193023 Printed all double excitations greater than 0.052366 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= 0.430350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385512 10.490324 2 0.430394 11.711627 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.183179086006717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3138 % Double Excitation Contribution (+/-): 1.4456 % / 66.2406 % ||T1||/||T2|| : 0.6909 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 | | 0.352519 | | 2 3 | 2 1 | 113 | | 0.182244 | | 3 2 | 1 1 | 81 | | -0.352519 | | 3 2 | 2 1 | 82 | | -0.182244 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.575548 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.355163 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.355163 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.186392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.113690 Printed all double excitations greater than 0.164543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9004 % Double Excitation Contribution (+/-): 0.7444 % / 2.3552 % ||T1||/||T2|| : 5.5912 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 | | 0.602089 | | 2 3 | 2 1 | 113 | | 0.310364 | | 3 2 | 1 1 | 81 | | 0.602089 | | 3 2 | 2 1 | 82 | | 0.310364 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.008014 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.009208 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014501 | | 4 2 2 1 | 6 1 1 5 | 161 125 | (-) 28185 | 0.007179 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007276 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007493 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009718 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.014520 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007624 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009597 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.014520 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009597 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007624 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.008014 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007493 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.009208 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014501 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009718 | | 3 1 1 2 | 1 22 5 1 | 125 177 | (-) 39901 | -0.007179 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007276 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007169 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.008485 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.011353 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.008177 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.013950 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.017256 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.018749 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.022068 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.010890 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007265 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.019865 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.015125 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010592 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.016591 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.018679 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010725 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007296 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.014464 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013316 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027362 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.016186 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011937 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015995 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009200 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012272 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008086 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009174 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.007665 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.010347 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016925 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010832 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009637 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007487 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.014987 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010959 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007946 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008120 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008950 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010592 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.016591 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.018679 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010725 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007296 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.014464 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013316 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027362 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.016186 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015995 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012272 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009174 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.007665 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.010347 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016263 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021715 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012347 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.010093 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010822 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012747 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008715 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007366 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011937 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008120 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008950 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.008485 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.011353 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.008177 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.013950 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.017256 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032467 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018119 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.019534 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.016414 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.011232 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.014987 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010959 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007946 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007169 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.032467 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018119 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.019534 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.016414 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.011232 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016263 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021715 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012347 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.010093 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010822 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012747 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008715 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007366 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.018749 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.022068 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010890 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007265 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.019865 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.015125 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016925 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010832 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009637 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007487 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009200 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.007042 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.385512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386064 10.505332 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386060 10.505227 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.227513494257167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6955 % Double Excitation Contribution (+/-): 1.4303 % / 65.8742 % ||T1||/||T2|| : 0.6970 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 | | 0.354594 | | 2 3 | 2 1 | 113 | | 0.183316 | | 3 2 | 1 1 | 81 | | -0.354594 | | 3 2 | 2 1 | 82 | | -0.183316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.573870 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.354277 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.354277 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.185951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.114360 Printed all double excitations greater than 0.164079 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1658973387 Total MP2 energy: -124.5877915167 Total CC2 energy: -124.5933343011 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3322253 | 9.04031 | 72915.028 | 97.16 | | ^1A1 | 2 | 0.3627103 | 9.86985 | 79605.702 | 97.24 | | ^1A1 | 3 | 0.4796610 | 13.05224 | 105273.425 | 92.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2962141 | 8.06040 | 65011.488 | 99.41 | | ^3A1 | 2 | 0.3318970 | 9.03138 | 72842.972 | 99.53 | | ^3A1 | 3 | 0.4150724 | 11.29469 | 91097.853 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2370574 | 6.45066 | 52028.077 | 97.07 | | ^1B1 | 2 | 0.3900239 | 10.61309 | 85600.345 | 96.80 | | ^1B1 | 3 | 0.5417337 | 14.74132 | 118896.797 | 93.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1284862 | 3.49629 | 28199.471 | 99.69 | | ^3B1 | 2 | 0.3779035 | 10.28328 | 82940.223 | 99.34 | | ^3B1 | 3 | 0.5218886 | 14.20131 | 114541.308 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2370574 | 6.45066 | 52028.077 | 97.07 | | ^1B2 | 2 | 0.3900239 | 10.61309 | 85600.345 | 96.80 | | ^1B2 | 3 | 0.5417337 | 14.74132 | 118896.797 | 93.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1284862 | 3.49629 | 28199.471 | 99.69 | | ^3B2 | 2 | 0.3779035 | 10.28328 | 82940.223 | 99.34 | | ^3B2 | 3 | 0.5218886 | 14.20131 | 114541.308 | 97.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4395123 | 11.95974 | 96461.802 | 93.75 | | ^1A2 | 2 | 0.4396823 | 11.96436 | 96499.112 | 93.17 | | ^1A2 | 3 | 0.5148810 | 14.01062 | 113003.312 | 95.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4277264 | 11.63903 | 93875.102 | 98.01 | | ^3A2 | 2 | 0.4389090 | 11.94332 | 96329.399 | 97.76 | | ^3A2 | 3 | 0.5078411 | 13.81906 | 111458.229 | 99.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2611089850 2 ^1A1 -124.2306240326 3 ^1A1 -124.1136732789 1 ^3A1 -124.2971201621 2 ^3A1 -124.2614372967 3 ^3A1 -124.1782619401 1 ^1B1 -124.3562769367 2 ^1B1 -124.2033104294 3 ^1B1 -124.0516006298 1 ^3B1 -124.4648480546 2 ^3B1 -124.2154308362 3 ^3B1 -124.0714456959 1 ^1B2 -124.3562769367 2 ^1B2 -124.2033104294 3 ^1B2 -124.0516006298 1 ^3B2 -124.4648480546 2 ^3B2 -124.2154308362 3 ^3B2 -124.0714456959 1 ^1A2 -124.1538219879 2 ^1A2 -124.1536519931 3 ^1A2 -124.0784533231 1 ^3A2 -124.1656078612 2 ^3A2 -124.1544252622 3 ^3A2 -124.0854932405 Total SCF energy: -124.1658973387 Total RSTAR energy: -124.5933343011 Total CCSD energy: -124.5990581655 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3353221 | 9.12458 | 73594.690 | 95.34 | | ^1A1 | 2 | 0.3622929 | 9.85849 | 79514.092 | 93.71 | | ^1A1 | 3 | 0.4912432 | 13.36741 | 107815.411 | 38.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3014248 | 8.20219 | 66155.105 | 99.04 | | ^3A1 | 2 | 0.3371123 | 9.17329 | 73987.606 | 99.15 | | ^3A1 | 3 | 0.4204744 | 11.44169 | 92283.453 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2376245 | 6.46609 | 52152.539 | 94.89 | | ^1B1 | 2 | 0.3910016 | 10.63970 | 85814.934 | 93.40 | | ^1B1 | 3 | 0.5504362 | 14.97813 | 120806.785 | 85.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1335785 | 3.63486 | 29317.093 | 99.50 | | ^3B1 | 2 | 0.3812229 | 10.37360 | 83668.754 | 98.84 | | ^3B1 | 3 | 0.5322851 | 14.48421 | 116823.080 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2376245 | 6.46609 | 52152.539 | 94.89 | | ^1B2 | 2 | 0.3910016 | 10.63970 | 85814.934 | 93.40 | | ^1B2 | 3 | 0.5504362 | 14.97813 | 120806.785 | 85.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1335785 | 3.63486 | 29317.093 | 99.50 | | ^3B2 | 2 | 0.3812229 | 10.37360 | 83668.754 | 98.84 | | ^3B2 | 3 | 0.5322851 | 14.48421 | 116823.080 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4203359 | 11.43792 | 92253.066 | 43.84 | | ^1A2 | 2 | 0.4493273 | 12.22682 | 98615.951 | 93.77 | | ^1A2 | 3 | 0.4634986 | 12.61244 | 101726.174 | 73.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4192003 | 11.40702 | 92003.841 | 68.38 | | ^3A2 | 2 | 0.4353962 | 11.84773 | 95558.417 | 98.05 | | ^3A2 | 3 | 0.4668441 | 12.70347 | 102460.438 | 83.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2637360839 2 ^1A1 -124.2367652995 3 ^1A1 -124.1078150046 1 ^3A1 -124.2976333253 2 ^3A1 -124.2619458268 3 ^3A1 -124.1785838130 1 ^1B1 -124.3614337098 2 ^1B1 -124.2080565515 3 ^1B1 -124.0486219466 1 ^3B1 -124.4654796607 2 ^3B1 -124.2178352681 3 ^3B1 -124.0667730443 1 ^1B2 -124.3614337098 2 ^1B2 -124.2080565515 3 ^1B2 -124.0486219466 1 ^3B2 -124.4654796607 2 ^3B2 -124.2178352681 3 ^3B2 -124.0667730443 1 ^1A2 -124.1787222661 2 ^1A2 -124.1497308267 3 ^1A2 -124.1355596070 1 ^3A2 -124.1798578177 2 ^3A2 -124.1636619781 3 ^3A2 -124.1322140535 Total SCF energy: -124.1658973387 Total RSTAR energy: -124.5990581655 Total CC3 energy: -124.6135734780 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3280720 | 8.92729 | 72003.471 | 94.17 | | ^1A1 | 2 | 0.3581249 | 9.74507 | 78599.329 | 92.10 | | ^1A1 | 3 | 0.4596114 | 12.50666 | 100873.033 | 18.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2956694 | 8.04557 | 64891.926 | 98.76 | | ^3A1 | 2 | 0.3342981 | 9.09671 | 73369.958 | 98.98 | | ^3A1 | 3 | 0.4171845 | 11.35217 | 91561.410 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2355741 | 6.41030 | 51702.528 | 94.13 | | ^1B1 | 2 | 0.3865135 | 10.51757 | 84829.908 | 91.97 | | ^1B1 | 3 | 0.5372041 | 14.61807 | 117902.670 | 62.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1343108 | 3.65478 | 29477.812 | 99.39 | | ^3B1 | 2 | 0.3767604 | 10.25217 | 82689.347 | 98.55 | | ^3B1 | 3 | 0.5217028 | 14.19626 | 114500.536 | 93.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2355741 | 6.41030 | 51702.528 | 94.13 | | ^1B2 | 2 | 0.3865135 | 10.51757 | 84829.908 | 91.97 | | ^1B2 | 3 | 0.5372041 | 14.61807 | 117902.670 | 62.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1343108 | 3.65478 | 29477.812 | 99.39 | | ^3B2 | 2 | 0.3767604 | 10.25217 | 82689.347 | 98.55 | | ^3B2 | 3 | 0.5217028 | 14.19626 | 114500.536 | 93.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3942869 | 10.72909 | 86535.962 | 24.81 | | ^1A2 | 2 | 0.4424614 | 12.03999 | 97109.049 | 90.17 | | ^1A2 | 3 | 0.4509568 | 12.27116 | 98973.580 | 80.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3860600 | 10.50523 | 84730.372 | 32.70 | | ^3A2 | 2 | 0.4303944 | 11.71163 | 94460.650 | 96.90 | | ^3A2 | 3 | 0.4497682 | 12.23882 | 98712.718 | 93.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2855015227 2 ^1A1 -124.2554485795 3 ^1A1 -124.1539621159 1 ^3A1 -124.3179041058 2 ^3A1 -124.2792753494 3 ^3A1 -124.1963889935 1 ^1B1 -124.3779994239 2 ^1B1 -124.2270599762 3 ^1B1 -124.0763693802 1 ^3B1 -124.4792626823 2 ^3B1 -124.2368130890 3 ^3B1 -124.0918706438 1 ^1B2 -124.3779994239 2 ^1B2 -124.2270599762 3 ^1B2 -124.0763693802 1 ^3B2 -124.4792626823 2 ^3B2 -124.2368130890 3 ^3B2 -124.0918706438 1 ^1A2 -124.2192866208 2 ^1A2 -124.1711120916 3 ^1A2 -124.1626166638 1 ^3A2 -124.2275134943 2 ^3A2 -124.1831790860 3 ^3A2 -124.1638052371 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 92267.342 23189.892 Date and time (Linux) : Wed Jan 22 16:09:33 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 hours 37 minutes 55 seconds Total wall time used in DALTON: 6 hours 26 minutes 32 seconds Date and time (Linux) : Wed Jan 22 16:09:33 2020 Host name : nazare014.cluster