************************************************************************ *************** 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 09:42:26 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 2.300 ******************************************************************* *********** 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 0.84382991 Isotope 1 5 : 0.00000000 0.00000000 -1.45617009 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 -1.4561700914 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.325287 0.000000 1.000000 0.000000 IC 10.325287 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48945.76 MHz ( 1.632655 cm-1) @ Nuclear repulsion energy : 19.565217391304 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 0.31361872 0.79713923 2.65897025 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.02 seconds Total CPU time used in HERMIT: 4.31 seconds Total wall time used in HERMIT: 1.09 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 -26.385064 -7.707069 -1.740876 -0.798485 -0.388773 -0.164834 Huckel EWMO eigenvalues for symmetry : 2 -0.773900 -0.266000 Huckel EWMO eigenvalues for symmetry : 3 -0.773900 -0.266000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:42:27 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 1.16 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -123.963868903 2.07D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996848 @ MULPOP B 0.31; F -0.31; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.151992795 4.10D-01 -1.88D-01 5 1 1 0 Virial theorem: -V/T = 1.998829 @ MULPOP B 0.12; F -0.12; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.164155885 1.07D-01 -1.22D-02 5 1 1 0 Virial theorem: -V/T = 1.999063 @ MULPOP B 0.11; F -0.11; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.165521031 2.93D-02 -1.37D-03 5 1 1 0 Virial theorem: -V/T = 1.999581 @ MULPOP B 0.11; F -0.11; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.165616781 1.59D-02 -9.58D-05 5 1 1 0 Virial theorem: -V/T = 1.999233 @ MULPOP B 0.11; F -0.11; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.165628664 2.38D-03 -1.19D-05 5 1 1 0 Virial theorem: -V/T = 1.999421 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 7 -124.165629285 2.82D-04 -6.20D-07 5 1 1 0 Virial theorem: -V/T = 1.999415 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 8 -124.165629296 4.70D-05 -1.12D-08 5 1 1 0 Virial theorem: -V/T = 1.999414 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 9 -124.165629296 6.35D-06 -4.05D-10 5 1 1 0 Virial theorem: -V/T = 1.999415 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 10 -124.165629296 1.32D-06 -9.09D-12 5 1 1 0 Virial theorem: -V/T = 1.999415 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 11 -124.165629296 2.80D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.165629296253 2.80D-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 -26.38739783 -7.69666599 -1.72438195 -0.87417052 -0.39918299 0.11602211 0.15462018 0.36000931 0.37254508 0.46793335 0.52929965 0.63243153 0.87182370 1.06488671 1.14279606 1.17422935 1.18595895 1.33500643 1.48413698 1.91284112 1.93374146 2.19792553 2.37476820 2.41159950 2.69760799 2 B1 -0.76358753 0.08321290 0.23017652 0.44727139 0.64929620 0.73771643 1.17505907 1.21534735 1.45320412 1.53256110 2.11076325 2.47153913 2.70026453 3.33896737 3.81588973 3.93821310 4.07198187 4.47077520 4.69899959 5.04987060 5.30198960 3 B2 -0.76358753 0.08321290 0.23017652 0.44727139 0.64929620 0.73771643 1.17505907 1.21534735 1.45320412 1.53256110 2.11076325 2.47153913 2.70026453 3.33896737 3.81588973 3.93821310 4.07198187 4.47077520 4.69899959 5.04987060 5.30198960 4 A2 0.37254508 1.06488671 1.18595895 1.91284112 2.41159950 3.39205023 3.62663628 3.88176322 5.04066507 5.37335991 5.69631888 11.87218992 12.18877715 14.92697877 15.63123888 31.43734537 E(LUMO) : 0.08321290 au (symmetry 3) - E(HOMO) : -0.39918299 au (symmetry 1) ------------------------------------------ gap : 0.48239589 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.460 0.894 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.165629296253 @ Nuclear repulsion: 19.565217391304 @ Electronic energy: -143.730846687558 @ Final gradient norm: 0.000000279591 Date and time (Linux) : Wed Jan 22 09:42:28 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 1.0011 -0.0147 0.0074 -0.0013 -0.1062 0.1038 2 B :s 0.0004 0.0077 0.2451 -0.4582 0.7559 -0.6472 0.7424 3 B :s -0.0006 -0.0067 0.0166 -0.0773 -0.0917 -3.5984 3.4003 4 B :s 0.0001 0.0054 -0.1173 0.2357 0.1456 3.1606 -4.5606 5 B :s -0.0001 -0.0023 -0.0622 0.1471 0.2376 6.9862 -4.9685 6 B :pz 0.0004 0.0295 0.2481 -0.3857 -0.5691 0.2455 -0.0393 7 B :pz -0.0009 -0.0174 -0.0087 -0.0264 0.0093 0.2300 0.6792 8 B :pz 0.0003 -0.0169 -0.1209 0.2342 0.0625 -2.0113 -3.1723 9 B :pz -0.0001 -0.0074 -0.0604 0.1040 0.0890 0.8800 1.5800 10 B :dxx -0.0000 -0.0001 -0.0051 0.0070 0.0064 0.1427 -0.1451 11 B :dyy -0.0000 -0.0001 -0.0051 0.0070 0.0064 0.1427 -0.1451 12 B :dzz -0.0001 -0.0001 0.0098 -0.0078 -0.0023 0.1527 -0.1319 13 B :dxx -0.0000 -0.0024 -0.0010 -0.0085 -0.0186 -1.1552 1.1761 14 B :dyy -0.0000 -0.0024 -0.0010 -0.0085 -0.0186 -1.1552 1.1761 15 B :dzz -0.0003 -0.0032 0.0131 -0.0536 -0.0440 -1.3515 1.1007 16 B :dxx -0.0000 -0.0004 -0.0020 -0.0052 -0.0173 -1.2889 1.0593 17 B :dyy -0.0000 -0.0004 -0.0020 -0.0052 -0.0173 -1.2889 1.0593 18 B :dzz 0.0000 -0.0006 0.0014 -0.0016 -0.0331 -1.4611 1.0402 19 B :fxxz 0.0000 0.0005 -0.0017 0.0023 0.0013 0.0082 0.0161 20 B :fyyz 0.0000 0.0005 -0.0017 0.0023 0.0013 0.0082 0.0161 21 B :fzzz 0.0000 0.0004 0.0037 -0.0042 -0.0008 -0.0016 0.0188 22 B :fxxz -0.0001 0.0004 0.0012 -0.0089 0.0020 0.1497 0.3005 23 B :fyyz -0.0001 0.0004 0.0012 -0.0089 0.0020 0.1497 0.3005 24 B :fzzz -0.0001 0.0001 0.0048 -0.0142 0.0003 0.1157 0.3056 25 B :g500 0.0000 0.0001 -0.0003 0.0005 0.0011 0.0460 -0.0495 26 B :g500 0.0000 0.0001 -0.0006 0.0011 0.0022 0.0920 -0.0991 27 B :g500 -0.0000 0.0001 -0.0009 0.0033 0.0027 0.1044 -0.0918 28 B :g500 0.0000 0.0001 -0.0003 0.0005 0.0011 0.0460 -0.0495 29 B :g500 -0.0000 0.0001 -0.0009 0.0033 0.0027 0.1044 -0.0918 30 B :g500 0.0000 -0.0000 0.0008 0.0010 0.0010 0.0541 -0.0416 31 F :s 1.0018 -0.0003 -0.0092 0.0000 -0.0003 0.0027 -0.0043 32 F :s 0.0072 0.0024 0.9120 0.2362 -0.0978 -0.1162 -0.1160 33 F :s 0.0002 -0.0005 0.0097 0.0080 -0.0030 -0.0746 0.0306 34 F :s -0.0023 0.0022 -0.0270 0.0404 -0.0018 -0.0786 -0.1320 35 F :s -0.0034 0.0030 -0.0535 0.0732 -0.0068 1.1967 0.1000 36 F :pz -0.0051 -0.0026 -0.1172 0.8778 0.1910 -0.0710 0.0469 37 F :pz 0.0030 0.0014 -0.0063 0.0141 0.0039 -0.0263 -0.0995 38 F :pz 0.0009 -0.0080 0.0258 -0.0966 -0.0142 0.1331 0.4270 39 F :pz 0.0012 -0.0003 0.0192 -0.0468 0.0038 -0.5108 -0.2405 46 F :dxx 0.0003 -0.0002 0.0040 0.0108 0.0003 -0.0733 0.0010 47 F :dyy 0.0003 -0.0002 0.0040 0.0108 0.0003 -0.0733 0.0010 48 F :dzz 0.0006 0.0014 0.0077 0.0039 -0.0002 -0.0293 -0.0086 52 F :fxxz 0.0001 0.0008 -0.0015 0.0068 0.0006 -0.0193 -0.0426 53 F :fyyz 0.0001 0.0008 -0.0015 0.0068 0.0006 -0.0193 -0.0426 54 F :fzzz 0.0000 0.0004 -0.0027 0.0086 0.0016 -0.0252 -0.0386 Orbital 8 9 10 11 12 13 14 1 B :s 0.1668 0.0000 -0.0732 -0.2927 -0.0095 0.1024 -0.0000 2 B :s 0.6255 0.0000 -0.2337 -0.6936 -0.0085 0.2913 -0.0000 3 B :s 5.0068 0.0000 -3.1522 -10.3693 -1.3160 4.1484 0.0000 4 B :s -11.4303 -0.0000 -2.1369 19.0791 -1.2877 -6.9227 -0.0000 5 B :s -3.8620 0.0000 6.1187 7.6192 2.2718 -2.8786 -0.0000 6 B :pz 0.0643 -0.0000 -0.2407 -0.1488 -0.6935 -1.2420 -0.0000 7 B :pz -1.1575 0.0000 0.6692 -0.7942 -2.7635 -1.4038 0.0000 8 B :pz 1.2803 0.0000 -9.2079 5.2525 7.9476 6.2207 0.0000 9 B :pz -0.6663 0.0000 1.1634 -1.0989 0.0558 -0.7978 0.0000 10 B :dxx -0.2146 -0.1317 0.0947 0.4625 -0.0310 -0.1083 -0.3305 11 B :dyy -0.2146 0.1317 0.0947 0.4625 -0.0310 -0.1083 0.3305 12 B :dzz -0.1969 -0.0000 0.1855 0.3316 0.2294 -0.2541 -0.0000 13 B :dxx 1.7737 0.7559 -0.8386 -3.6202 0.1017 0.9188 2.2927 14 B :dyy 1.7737 -0.7559 -0.8386 -3.6202 0.1017 0.9188 -2.2927 15 B :dzz 1.1328 0.0000 -1.8675 -2.9486 -2.0688 2.2462 0.0000 16 B :dxx 1.5325 -0.6628 -1.1287 -2.4634 -0.6655 1.0882 -0.5546 17 B :dyy 1.5325 0.6628 -1.1287 -2.4634 -0.6655 1.0882 0.5546 18 B :dzz 0.1513 0.0000 -2.8308 -2.5621 0.4204 0.2510 0.0000 19 B :fxxz -0.0252 0.0013 0.0131 -0.0159 -0.0382 -0.0464 -0.0156 20 B :fyyz -0.0252 -0.0013 0.0131 -0.0159 -0.0382 -0.0464 0.0156 21 B :fzzz -0.0456 -0.0000 -0.0155 -0.0218 -0.0752 -0.0194 -0.0000 22 B :fxxz -0.3311 -0.0140 0.5172 -0.3796 -1.0178 -0.6946 0.1615 23 B :fyyz -0.3311 0.0140 0.5172 -0.3796 -1.0178 -0.6946 -0.1615 24 B :fzzz -0.5673 0.0000 0.2626 -0.3570 -1.1428 -0.7226 0.0000 25 B :g500 -0.0711 -0.0632 0.0295 0.1550 -0.0208 -0.0225 -0.1746 26 B :g500 -0.1421 -0.0000 0.0590 0.3100 -0.0415 -0.0450 -0.0000 27 B :g500 -0.1132 -0.0636 0.1207 0.2554 0.1080 -0.1421 -0.1717 28 B :g500 -0.0711 0.0632 0.0295 0.1550 -0.0208 -0.0225 0.1746 29 B :g500 -0.1132 0.0636 0.1207 0.2554 0.1080 -0.1421 0.1717 30 B :g500 -0.0612 -0.0000 0.0662 0.1011 0.1168 -0.1200 -0.0000 31 F :s 0.0205 0.0000 0.0437 0.0041 -0.0231 0.0312 0.0000 32 F :s 0.0544 0.0000 0.4646 -0.1274 -0.0289 0.1863 0.0000 33 F :s -0.3064 0.0000 -0.6080 -0.0354 0.1943 -0.3020 0.0000 34 F :s -0.1306 -0.0000 -0.6974 0.2877 0.5549 -0.1294 -0.0000 35 F :s 6.0383 -0.0000 11.5714 -2.1596 0.3131 2.1431 -0.0000 36 F :pz 0.1936 -0.0000 -0.0480 0.1614 0.0289 -0.5455 -0.0000 37 F :pz 0.1847 -0.0000 0.0341 0.1788 0.0268 0.3701 -0.0000 38 F :pz -0.8630 0.0000 -0.2256 -0.7688 0.1043 -1.8226 0.0000 39 F :pz -1.6383 -0.0000 -2.9687 1.5379 -2.8627 1.0815 0.0000 40 F :dxx -0.0083 -0.0008 -0.0153 -0.0028 0.0087 -0.0099 0.0033 41 F :dyy -0.0083 0.0008 -0.0153 -0.0028 0.0087 -0.0099 -0.0033 42 F :dzz -0.0065 0.0000 -0.0129 -0.0007 0.0079 -0.0113 0.0000 43 F :dxx -0.0186 -0.0024 -0.0437 -0.0031 0.0208 -0.0190 0.0062 44 F :dyy -0.0186 0.0024 -0.0437 -0.0031 0.0208 -0.0190 -0.0062 45 F :dzz -0.0354 -0.0000 -0.0547 0.0003 -0.0086 -0.0245 -0.0000 46 F :dxx -0.2684 -0.0078 -0.6253 0.0365 0.2065 -0.2075 0.0500 47 F :dyy -0.2684 0.0078 -0.6253 0.0365 0.2065 -0.2075 -0.0500 48 F :dzz -0.1379 0.0000 -0.4039 0.0274 0.3731 -0.3284 0.0000 52 F :fxxz 0.0646 0.0003 -0.0119 0.0799 -0.0230 0.1799 0.0015 53 F :fyyz 0.0646 -0.0003 -0.0119 0.0799 -0.0230 0.1799 -0.0015 54 F :fzzz 0.0517 0.0000 -0.0315 0.0774 -0.0540 0.1936 -0.0000 56 F :g500 -0.0066 0.0000 -0.0117 -0.0017 0.0058 -0.0081 0.0000 57 F :g500 -0.0060 0.0000 -0.0118 -0.0007 0.0026 -0.0056 0.0004 59 F :g500 -0.0060 -0.0000 -0.0118 -0.0007 0.0026 -0.0056 -0.0004 Orbital 15 1 B :s -0.6553 2 B :s -3.8141 3 B :s -20.3204 4 B :s 44.4490 5 B :s 7.4575 6 B :pz -0.4803 7 B :pz 0.5207 8 B :pz 4.9637 9 B :pz -0.1691 10 B :dxx 0.9274 11 B :dyy 0.9274 12 B :dzz 0.5990 13 B :dxx -7.4229 14 B :dyy -7.4229 15 B :dzz -4.9134 16 B :dxx -3.0750 17 B :dyy -3.0750 18 B :dzz -2.0698 19 B :fxxz 0.0125 20 B :fyyz 0.0125 21 B :fzzz 0.0316 22 B :fxxz 0.0726 23 B :fyyz 0.0726 24 B :fzzz 0.3804 25 B :g500 0.3174 26 B :g500 0.6348 27 B :g500 0.4690 28 B :g500 0.3174 29 B :g500 0.4690 30 B :g500 0.1727 31 F :s -0.0499 32 F :s 0.0589 33 F :s 0.8092 34 F :s 1.4734 35 F :s -14.9461 36 F :pz -0.1515 37 F :pz -0.1484 38 F :pz 0.7139 39 F :pz 3.7500 40 F :dxx 0.0235 41 F :dyy 0.0235 42 F :dzz 0.0162 43 F :dxx 0.0617 44 F :dyy 0.0617 45 F :dzz 0.0639 46 F :dxx 0.8805 47 F :dyy 0.8805 48 F :dzz 0.6662 52 F :fxxz -0.0522 53 F :fyyz -0.0522 54 F :fzzz -0.0412 56 F :g500 0.0159 57 F :g500 0.0159 59 F :g500 0.0159 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2523 -0.5186 -0.6453 0.1104 -1.2625 -0.5519 -0.0056 2 B :px -0.0007 -0.3035 0.9409 -0.3862 -2.2712 -1.1814 -0.0280 3 B :px 0.1034 1.5016 -4.5590 1.9045 9.7840 5.8835 0.3222 4 B :px 0.0499 -1.0111 1.7271 -0.2374 -1.1693 -0.0534 0.1402 5 B :dxz -0.0128 0.0159 0.0416 0.3048 0.0226 -0.1367 0.6950 6 B :dxz -0.0390 -0.0700 -0.2419 -1.8007 -0.3014 1.0121 -4.7733 7 B :dxz -0.0091 0.0169 0.1590 1.7457 -0.3316 1.1079 1.5156 8 B :fxxx 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057 9 B :fxyy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057 10 B :fxzz -0.0060 -0.0088 0.0260 -0.0080 -0.0597 -0.0158 0.0130 11 B :fxxx -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131 12 B :fxyy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131 13 B :fxzz -0.0119 -0.1578 0.4524 -0.1266 -1.1401 -0.3375 0.1583 14 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581 15 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581 16 B :g500 -0.0006 0.0051 0.0226 0.1536 0.0055 -0.0546 0.3856 17 F :px -0.9266 0.2676 0.1611 -0.2897 -0.0465 0.3286 0.3767 18 F :px 0.0048 0.0183 0.0243 -0.0283 0.1305 -0.6870 -0.3113 19 F :px 0.0004 -0.0923 -0.0998 0.0723 -0.6543 3.1768 1.3911 20 F :px 0.0116 0.1619 0.1310 -0.6279 0.8460 -3.2425 -1.3029 22 F :dxz 0.0040 0.0014 0.0051 -0.0034 0.0046 0.0017 0.0145 23 F :dxz 0.0156 -0.0074 0.0331 0.0229 -0.0730 0.1739 0.1878 24 F :fxxx -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051 25 F :fxyy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051 26 F :fxzz -0.0008 0.0006 0.0003 0.0016 0.0030 -0.0133 -0.0018 27 F :fxxx -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283 28 F :fxyy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283 29 F :fxzz -0.0036 0.0115 0.0065 -0.0180 0.0767 -0.3438 -0.1614 Orbital 8 9 10 11 1 B :px 0.0000 -0.0016 1.0674 0.4114 2 B :px -0.0000 0.0078 -2.1952 0.0806 3 B :px -0.0000 -1.3578 10.1763 0.7541 4 B :px -0.0000 0.0003 -1.2458 0.0695 5 B :dxz -0.0000 0.2039 0.1323 -0.8099 6 B :dxz 0.0000 -1.7638 -0.8220 4.2792 7 B :dxz -0.0000 -0.7252 0.1029 0.2802 8 B :fxxx 0.0264 -0.0157 -0.0731 0.0061 9 B :fxyy -0.0792 -0.0157 -0.0731 0.0061 10 B :fxzz 0.0000 0.0100 -0.0940 0.0268 11 B :fxxx -0.2176 0.3094 -1.4843 -0.0899 12 B :fxyy 0.6528 0.3094 -1.4843 -0.0899 13 B :fxzz 0.0000 -1.2234 -1.6226 0.4756 14 B :g500 -0.0024 0.1252 0.0635 -0.3921 15 B :g500 0.0073 0.1252 0.0635 -0.3921 16 B :g500 -0.0000 0.0159 0.0337 -0.3142 17 F :px -0.0000 0.2569 0.1136 -0.5882 18 F :px 0.0000 -0.8590 -0.2469 -1.1428 19 F :px -0.0000 3.6782 1.0257 4.9841 20 F :px 0.0000 1.1740 -0.1134 -2.2155 21 F :dxz -0.0000 0.0142 0.0019 0.0029 22 F :dxz 0.0000 -0.0021 -0.0078 0.1072 23 F :dxz -0.0000 -0.5505 -0.2147 1.2489 24 F :fxxx -0.0002 -0.0045 -0.0006 -0.0281 25 F :fxyy 0.0007 -0.0045 -0.0006 -0.0281 26 F :fxzz -0.0000 -0.0135 -0.0020 -0.0252 27 F :fxxx -0.0001 -0.3378 -0.0914 -0.5665 28 F :fxyy 0.0002 -0.3378 -0.0914 -0.5665 29 F :fxzz 0.0000 -0.2626 -0.0661 -0.6100 30 F :g500 -0.0001 0.0075 0.0039 -0.0208 31 F :g500 0.0004 0.0075 0.0039 -0.0208 32 F :g500 -0.0000 0.0057 0.0015 -0.0156 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2523 -0.5186 -0.6453 0.1104 -1.2625 -0.5519 -0.0056 2 B :py -0.0007 -0.3035 0.9409 -0.3862 -2.2712 -1.1814 -0.0280 3 B :py 0.1034 1.5016 -4.5590 1.9045 9.7840 5.8835 0.3222 4 B :py 0.0499 -1.0111 1.7271 -0.2374 -1.1693 -0.0534 0.1402 5 B :dyz -0.0128 0.0159 0.0416 0.3048 0.0226 -0.1367 0.6950 6 B :dyz -0.0390 -0.0700 -0.2419 -1.8007 -0.3014 1.0121 -4.7733 7 B :dyz -0.0091 0.0169 0.1590 1.7457 -0.3316 1.1079 1.5156 8 B :fxxy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057 9 B :fyyy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057 10 B :fyzz -0.0060 -0.0088 0.0260 -0.0080 -0.0597 -0.0158 0.0130 11 B :fxxy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131 12 B :fyyy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131 13 B :fyzz -0.0119 -0.1578 0.4524 -0.1266 -1.1401 -0.3375 0.1583 14 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581 15 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581 16 B :g500 -0.0006 0.0051 0.0226 0.1536 0.0055 -0.0546 0.3856 17 F :py -0.9266 0.2676 0.1611 -0.2897 -0.0465 0.3286 0.3767 18 F :py 0.0048 0.0183 0.0243 -0.0283 0.1305 -0.6870 -0.3113 19 F :py 0.0004 -0.0923 -0.0998 0.0723 -0.6543 3.1768 1.3911 20 F :py 0.0116 0.1619 0.1310 -0.6279 0.8460 -3.2425 -1.3029 22 F :dyz 0.0040 0.0014 0.0051 -0.0034 0.0046 0.0017 0.0145 23 F :dyz 0.0156 -0.0074 0.0331 0.0229 -0.0730 0.1739 0.1878 24 F :fxxy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051 25 F :fyyy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051 26 F :fyzz -0.0008 0.0006 0.0003 0.0016 0.0030 -0.0133 -0.0018 27 F :fxxy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283 28 F :fyyy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283 29 F :fyzz -0.0036 0.0115 0.0065 -0.0180 0.0767 -0.3438 -0.1614 Orbital 8 9 10 11 1 B :py 0.0000 -0.0016 1.0674 0.4114 2 B :py -0.0000 0.0078 -2.1952 0.0806 3 B :py 0.0000 -1.3578 10.1763 0.7541 4 B :py -0.0000 0.0003 -1.2458 0.0695 5 B :dyz -0.0000 0.2039 0.1323 -0.8099 6 B :dyz -0.0000 -1.7638 -0.8220 4.2792 7 B :dyz 0.0000 -0.7252 0.1029 0.2802 8 B :fxxy -0.0792 -0.0157 -0.0731 0.0061 9 B :fyyy 0.0264 -0.0157 -0.0731 0.0061 10 B :fyzz 0.0000 0.0100 -0.0940 0.0268 11 B :fxxy 0.6528 0.3094 -1.4843 -0.0899 12 B :fyyy -0.2176 0.3094 -1.4843 -0.0899 13 B :fyzz -0.0000 -1.2234 -1.6226 0.4756 14 B :g500 0.0073 0.1252 0.0635 -0.3921 15 B :g500 -0.0024 0.1252 0.0635 -0.3921 16 B :g500 0.0000 0.0159 0.0337 -0.3142 17 F :py 0.0000 0.2569 0.1136 -0.5882 18 F :py -0.0000 -0.8590 -0.2469 -1.1428 19 F :py 0.0000 3.6782 1.0257 4.9841 20 F :py -0.0000 1.1740 -0.1134 -2.2155 21 F :dyz 0.0000 0.0142 0.0019 0.0029 22 F :dyz 0.0000 -0.0021 -0.0078 0.1072 23 F :dyz -0.0000 -0.5505 -0.2147 1.2489 24 F :fxxy 0.0007 -0.0045 -0.0006 -0.0281 25 F :fyyy -0.0002 -0.0045 -0.0006 -0.0281 26 F :fyzz -0.0000 -0.0135 -0.0020 -0.0252 27 F :fxxy 0.0002 -0.3378 -0.0914 -0.5665 28 F :fyyy -0.0001 -0.3378 -0.0914 -0.5665 29 F :fyzz -0.0000 -0.2626 -0.0661 -0.6100 30 F :g500 0.0004 0.0075 0.0039 -0.0208 31 F :g500 -0.0001 0.0075 0.0039 -0.0208 32 F :g500 -0.0000 0.0057 0.0015 -0.0156 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2634 -0.6609 0.2681 0.1505 -1.6063 0.0000 0.1246 2 B :dxy -1.5117 4.5854 -1.8793 -1.0007 7.0272 0.0000 -0.5928 3 B :dxy 1.3256 -1.1091 0.3786 -0.0160 -0.8543 0.0000 -0.0023 4 B :fxyz -0.0025 -0.0311 -0.1099 0.0577 -0.0341 0.0000 -0.4427 5 B :fxyz 0.0280 0.3230 0.9265 -0.7691 0.0324 -0.0000 0.0060 6 B :g500 0.1264 -0.3493 0.1402 0.0687 -0.7302 -0.2887 0.1507 7 B :g500 0.1264 -0.3493 0.1402 0.0687 -0.7302 0.2887 0.1507 8 B :g500 0.1272 -0.3434 0.1629 0.0655 -0.7368 -0.0000 -0.5212 9 F :dxy 0.0017 0.0067 0.0076 0.0020 -0.0002 0.0000 -0.0188 10 F :dxy 0.0047 0.0124 0.0129 0.1205 -0.0058 -0.0000 0.0184 11 F :dxy 0.0157 0.1001 0.1166 1.2675 -0.0233 -0.0000 0.5491 12 F :fxyz -0.0001 -0.0032 -0.0061 0.0017 -0.0004 0.0000 -0.0138 13 F :fxyz -0.0005 0.0029 0.0318 -0.0040 0.0143 0.0000 0.2239 14 F :g500 0.0003 -0.0008 -0.0012 -0.0263 -0.0003 -0.0009 -0.0192 15 F :g500 0.0003 -0.0008 -0.0012 -0.0263 -0.0003 0.0009 -0.0192 16 F :g500 -0.0000 0.0009 -0.0017 -0.0252 0.0005 0.0000 -0.0045 Orbital 8 9 10 1 B :dxy -0.0041 0.3490 -0.0251 2 B :dxy 0.0793 5.3035 -1.5031 3 B :dxy 0.0165 -0.5010 0.0733 4 B :fxyz -0.9850 0.0929 0.3827 5 B :fxyz 0.6587 -0.0262 -0.1765 6 B :g500 -0.0617 -0.6793 0.1606 7 B :g500 -0.0617 -0.6793 0.1606 8 B :g500 0.4221 -0.6132 0.3892 9 F :dxy -0.0064 -0.0365 -0.2009 10 F :dxy -0.0314 -0.0106 -0.0049 11 F :dxy -0.3364 0.0794 0.5307 12 F :fxyz -0.0203 -0.0083 -0.0342 13 F :fxyz 0.2059 0.1166 0.4639 14 F :g500 -0.0027 -0.0242 -0.1275 15 F :g500 -0.0027 -0.0242 -0.1275 16 F :g500 -0.0172 -0.0171 -0.1259 Total CPU time used in SIRIUS : 2.55 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 09:42:28 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 : -124.5859116858664493 Iter. 1: Coupled cluster CC2 energy : -124.5857236285849439 Iter. 2: Coupled cluster CC2 energy : -124.5897763782142675 Iter. 3: Coupled cluster CC2 energy : -124.5909946782318514 Iter. 4: Coupled cluster CC2 energy : -124.5908964646126407 Iter. 5: Coupled cluster CC2 energy : -124.5908953042441425 Iter. 6: Coupled cluster CC2 energy : -124.5909076122925825 Iter. 7: Coupled cluster CC2 energy : -124.5909089259565405 Iter. 8: Coupled cluster CC2 energy : -124.5909086958083094 Iter. 9: Coupled cluster CC2 energy : -124.5909087063054983 Iter. 10: Coupled cluster CC2 energy : -124.5909087285986772 Iter. 11: Coupled cluster CC2 energy : -124.5909087322407061 CC2 energy converged to within 0.10D-07 is -124.590908732241 Final 2-norm of the CC vector function: 3.33364846D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1656292963 Total MP2 energy: -124.5859116859 Total CC2 energy: -124.5909087322 +--------------------------------------------+ ! 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 0.3264901290 8.8842483415 2 0.3601700549 9.8007257459 3 0.5085844380 13.8392865444 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.264418603220918 @@ 1 2 -124.230738677298973 @@ 1 3 -124.082324294287019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2045 % Double Excitation Contribution : 2.7955 % ||T1||/||T2|| : 5.8967 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 | | 0.923443 | | 1 1 | 2 5 | 222 | | 0.294806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.078335 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.037491 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.045295 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.033604 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.033604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197185 Printed all double excitations greater than 0.033440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3220 % Double Excitation Contribution : 2.6780 % ||T1||/||T2|| : 6.0283 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 | | -0.318414 | | 1 1 | 2 5 | 222 | | 0.923344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.073507 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.063769 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.037391 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.034684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.032729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1437 % Double Excitation Contribution : 5.8563 % ||T1||/||T2|| : 4.0094 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 | | 0.525055 | | 2 2 | 1 1 | 276 | | 0.499541 | | 2 2 | 2 1 | 277 | | 0.232405 | | 3 3 | 1 1 | 307 | | 0.499541 | | 3 3 | 2 1 | 308 | | 0.232405 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.052615 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.054208 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.088032 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.052615 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.054208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194055 Printed all double excitations greater than 0.048400 -------------------------- 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 0.2921864803 7.9507985775 2 0.3291084830 8.9554973766 3 0.4423711040 12.0375300747 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.298722251900699 @@ 1 2 -124.261800249279219 @@ 1 3 -124.148537628226578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4246 % Double Excitation Contribution (+/-): 0.1330 % / 0.4424 % ||T1||/||T2|| : 13.1446 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 | | 0.939948 | | 1 1 | 3 5 | 223 | | 0.258193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021104 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.019149 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.017081 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.016420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5356 % Double Excitation Contribution (+/-): 0.0778 % / 0.3866 % ||T1||/||T2|| : 14.6393 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 | | 0.967630 | | 1 1 | 6 5 | 226 | | 0.208939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027903 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015447 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3183 % Double Excitation Contribution (+/-): 0.8015 % / 0.8802 % ||T1||/||T2|| : 7.6461 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 | | -0.596509 | | 2 2 | 2 1 | 277 | | -0.326015 | | 3 3 | 1 1 | 307 | | -0.596509 | | 3 3 | 2 1 | 308 | | -0.326015 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.042831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025936 ******************************************************************************* -------------------------- 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 0.2417090510 6.5772378551 2 0.3861501782 10.5076808615 3 0.5652183960 15.3803749370 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.349199681191237 @@ 2 2 -124.204758554049505 @@ 2 3 -124.025690336209010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0845 % Double Excitation Contribution : 2.9155 % ||T1||/||T2|| : 5.7706 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 | | 0.906993 | | 2 1 | 2 5 | 126 | | 0.356014 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053316 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.050149 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.037560 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8565 % Double Excitation Contribution : 3.1435 % ||T1||/||T2|| : 5.5508 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 | | -0.367700 | | 2 1 | 2 5 | 126 | | 0.889463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037896 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.084693 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.071205 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.046576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1481 % Double Excitation Contribution : 5.8519 % ||T1||/||T2|| : 4.0111 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 | | 0.865730 | | 2 1 | 1 4 | 94 | | 0.301900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.088124 | | 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.057730 | | 2 1 1 1 | 21 13 3 5 | 83 233 | 52515 | -0.051056 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.072174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048381 ******************************************************************************* -------------------------- 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 0.1339899031 3.6460507342 2 0.3724162028 10.1339603813 3 0.5490708197 14.9409770347 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.456918829114628 @@ 2 2 -124.218492529406447 @@ 2 3 -124.041837912491502 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 : 99.6934 % Double Excitation Contribution (+/-): 0.0668 % / 0.2398 % ||T1||/||T2|| : 18.0322 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 | | 0.831499 | | 2 1 | 2 5 | 126 | | 0.534868 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.014933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3502 % Double Excitation Contribution (+/-): 0.1053 % / 0.5444 % ||T1||/||T2|| : 12.3652 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 | | -0.543321 | | 2 1 | 2 5 | 126 | | 0.812554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030789 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.018684 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017579 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.016593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9859 % Double Excitation Contribution (+/-): 0.6385 % / 1.3756 % ||T1||/||T2|| : 6.9750 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 | | -0.821864 | | 2 1 | 2 4 | 95 | | -0.457688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029846 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033346 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.031965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028384 ******************************************************************************* -------------------------- 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 0.2417090510 6.5772378551 2 0.3861501782 10.5076808615 3 0.5652183960 15.3803749370 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.349199681191237 @@ 3 2 -124.204758554049747 @@ 3 3 -124.025690336208996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0845 % Double Excitation Contribution : 2.9155 % ||T1||/||T2|| : 5.7706 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 | | 0.906993 | | 3 1 | 2 5 | 126 | | 0.356014 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053316 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.050149 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.037560 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8565 % Double Excitation Contribution : 3.1435 % ||T1||/||T2|| : 5.5508 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 | | -0.367700 | | 3 1 | 2 5 | 126 | | 0.889463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037896 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.084693 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.071205 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.046576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1481 % Double Excitation Contribution : 5.8519 % ||T1||/||T2|| : 4.0111 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 | | 0.865730 | | 3 1 | 1 4 | 94 | | 0.301900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.072174 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.088124 | | 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.057730 | | 3 1 1 1 | 20 37 3 5 | 82 257 | 57938 | -0.051056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048381 ******************************************************************************* -------------------------- 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 0.1339899031 3.6460507342 2 0.3724162028 10.1339603813 3 0.5490708197 14.9409770347 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.456918829114642 @@ 3 2 -124.218492529406660 @@ 3 3 -124.041837912491502 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 : 99.6934 % Double Excitation Contribution (+/-): 0.0668 % / 0.2398 % ||T1||/||T2|| : 18.0322 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 | | 0.831499 | | 3 1 | 2 5 | 126 | | 0.534868 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.014933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3502 % Double Excitation Contribution (+/-): 0.1053 % / 0.5444 % ||T1||/||T2|| : 12.3652 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 | | -0.543321 | | 3 1 | 2 5 | 126 | | 0.812554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030789 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.018684 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017579 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.016593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9859 % Double Excitation Contribution (+/-): 0.6385 % / 1.3756 % ||T1||/||T2|| : 6.9750 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 | | -0.821864 | | 3 1 | 2 4 | 95 | | -0.457688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.031965 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033346 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028384 ******************************************************************************* -------------------------- 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 0.4695448774 12.7769660636 2 0.4700276989 12.7901043035 3 0.5097721928 13.8716069966 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.121363854809886 @@ 4 2 -124.120881033363460 @@ 4 3 -124.081136539486664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1510 % Double Excitation Contribution : 5.8490 % ||T1||/||T2|| : 4.0121 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 | | -0.599655 | | 2 3 | 2 1 | 113 | | -0.314219 | | 3 2 | 1 1 | 81 | | 0.599655 | | 3 2 | 2 1 | 82 | | 0.314219 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.054468 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.054468 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.054468 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.054468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194063 Printed all double excitations greater than 0.048370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5666 % Double Excitation Contribution : 6.4334 % ||T1||/||T2|| : 3.8136 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 | | 0.597911 | | 2 3 | 2 1 | 113 | | 0.313630 | | 3 2 | 1 1 | 81 | | 0.597911 | | 3 2 | 2 1 | 82 | | 0.313630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.056429 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.056429 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.062363 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.062363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.193460 Printed all double excitations greater than 0.050728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5502 % Double Excitation Contribution : 4.4498 % ||T1||/||T2|| : 4.6339 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 | | 0.972799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.117782 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.048375 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.048375 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.075585 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.058567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042189 ******************************************************************************* -------------------------- 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 0.4555891821 12.3972122752 2 0.4688979184 12.7593614123 3 0.5032574961 13.6943330834 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.135319550170337 @@ 4 2 -124.122010813860683 @@ 4 3 -124.087651236121800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2070 % Double Excitation Contribution (+/-): 0.4901 % / 1.3030 % ||T1||/||T2|| : 7.4008 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 | | 0.594305 | | 2 3 | 2 1 | 113 | | 0.316299 | | 3 2 | 1 1 | 81 | | 0.594305 | | 3 2 | 2 1 | 82 | | 0.316299 | | 4 1 | 1 5 | 65 | | 0.205560 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.007490 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.006339 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006339 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.007490 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.005573 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.008826 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.010439 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.005710 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.006313 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.014657 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.016054 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006718 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006999 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.007899 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.006622 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.011542 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.007881 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.008360 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.008276 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.007239 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.005556 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.009985 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008582 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.022662 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013899 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013117 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014294 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010786 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011881 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.009272 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008019 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007534 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.009044 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012411 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009257 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007456 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.006399 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.011408 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009471 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005803 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006546 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.006885 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007917 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.005383 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.008360 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.008276 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.007239 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.005556 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.009985 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008582 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.022662 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013899 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014294 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011881 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008019 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007534 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.009044 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007429 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.008084 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007411 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.006055 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006099 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.006808 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013117 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005803 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.006885 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007917 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.005383 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.008826 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.010439 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.005710 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.006313 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.014657 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.016054 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006718 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006999 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.025596 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.015007 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.016248 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.014224 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.008840 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005846 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.011408 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009471 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006546 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.025596 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.015007 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016248 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.014224 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.008840 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005846 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007429 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.008084 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007411 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.006055 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006099 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.006808 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.007899 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.006622 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.011542 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.007881 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012411 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009257 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007456 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.006399 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.010786 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.009272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.005356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9067 % Double Excitation Contribution (+/-): 0.5352 % / 1.5582 % ||T1||/||T2|| : 6.8389 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 | | 0.612064 | | 2 3 | 2 1 | 113 | | 0.319228 | | 3 2 | 1 1 | 81 | | -0.612064 | | 3 2 | 2 1 | 82 | | -0.319228 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030814 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.030814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3879 % Double Excitation Contribution (+/-): 0.1002 % / 0.5119 % ||T1||/||T2|| : 12.7425 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 | | 0.967355 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027963 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.016913 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.017674 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.016920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015647 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 : -124.5909087322407061 Iter. 1: Coupled cluster CCSD energy : -124.5879795180050849 Iter. 2: Coupled cluster CCSD energy : -124.5962068172109838 Iter. 3: Coupled cluster CCSD energy : -124.5977743562023790 Iter. 4: Coupled cluster CCSD energy : -124.5972539725542276 Iter. 5: Coupled cluster CCSD energy : -124.5972973404116289 Iter. 6: Coupled cluster CCSD energy : -124.5972845328807779 Iter. 7: Coupled cluster CCSD energy : -124.5972831856559679 Iter. 8: Coupled cluster CCSD energy : -124.5972828701236068 Iter. 9: Coupled cluster CCSD energy : -124.5972830483360525 Iter. 10: Coupled cluster CCSD energy : -124.5972829334102698 Iter. 11: Coupled cluster CCSD energy : -124.5972829600045912 Iter. 12: Coupled cluster CCSD energy : -124.5972829552656407 CCSD energy converged to within 0.10D-07 is -124.597282955266 Final 2-norm of the CC vector function: 3.22879865D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1656292963 Total RSTAR energy: -124.5909087322 Total CCSD energy: -124.5972829553 +--------------------------------------------+ ! 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 0.3289296721 8.9506316865 2 0.3595082284 9.7827165304 3 0.5015442332 13.6477128286 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.268353283132910 @@ 1 2 -124.237774726839206 @@ 1 3 -124.095738722040011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3799 % Double Excitation Contribution : 4.6201 % ||T1||/||T2|| : 4.5436 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 | | 0.921903 | | 1 1 | 2 5 | 222 | | 0.270472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.090489 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069224 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.063170 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.046500 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.044383 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.044383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1216 % Double Excitation Contribution : 5.8784 % ||T1||/||T2|| : 4.0014 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 | | -0.286650 | | 1 1 | 2 5 | 222 | | 0.914096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094520 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.073822 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.053607 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.055264 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.073323 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.073323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194033 Printed all double excitations greater than 0.048491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5099 % Double Excitation Contribution : 66.4901 % ||T1||/||T2|| : 0.7099 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 | | 0.147989 | | 1 1 | 3 5 | 223 | | -0.470507 | | 2 2 | 1 1 | 276 | | 0.160415 | | 3 3 | 1 1 | 307 | | 0.160415 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.363419 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.411298 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.363419 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.411298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.115775 Printed all double excitations greater than 0.163083 -------------------------- 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 0.2968765804 8.0784226909 2 0.3337466674 9.0817087958 3 0.4460865790 12.1386332918 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.300406374914786 @@ 1 2 -124.263536287850684 @@ 1 3 -124.151196376274996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0618 % Double Excitation Contribution (+/-): 0.1525 % / 0.7857 % ||T1||/||T2|| : 10.2755 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 | | 0.938972 | | 1 1 | 3 5 | 223 | | 0.255496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024975 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025714 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022108 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.021559 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026025 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019776 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1632 % Double Excitation Contribution (+/-): 0.0775 % / 0.7593 % ||T1||/||T2|| : 10.8859 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 | | 0.965294 | | 1 1 | 6 5 | 226 | | 0.209612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036628 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026277 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.020661 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021434 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.020654 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2457 % Double Excitation Contribution (+/-): 0.6910 % / 1.0633 % ||T1||/||T2|| : 7.4835 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 | | -0.591114 | | 2 2 | 2 1 | 277 | | -0.330537 | | 3 3 | 1 1 | 307 | | -0.591114 | | 3 3 | 2 1 | 308 | | -0.330537 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.031321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026490 ******************************************************************************* -------------------------- 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 0.2420004006 6.5851658807 2 0.3868454143 10.5265991981 3 0.5675444751 15.4436707682 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.355282554628872 @@ 2 2 -124.210437540974795 @@ 2 3 -124.029738480164880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9265 % Double Excitation Contribution : 5.0735 % ||T1||/||T2|| : 4.3256 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 | | 0.894806 | | 2 1 | 2 5 | 126 | | 0.357221 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.075011 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.078790 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.049721 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.048940 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6454 % Double Excitation Contribution : 6.3546 % ||T1||/||T2|| : 3.8388 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 | | -0.360717 | | 2 1 | 2 5 | 126 | | 0.871817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.051564 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.110263 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.125366 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.074216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193541 Printed all double excitations greater than 0.050417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8651 % Double Excitation Contribution : 28.1349 % ||T1||/||T2|| : 1.5982 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 | | 0.435575 | | 2 1 | 3 5 | 127 | | 0.690215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209691 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.183489 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.261717 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.228619 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.125791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.169547 Printed all double excitations greater than 0.106085 ******************************************************************************* -------------------------- 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 0.1387209778 3.7747898241 2 0.3751446334 10.2082047531 3 0.5588774127 15.2078280031 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.458561977496061 @@ 2 2 -124.222138321888579 @@ 2 3 -124.038405542571269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4973 % Double Excitation Contribution (+/-): 0.0700 % / 0.4327 % ||T1||/||T2|| : 14.0684 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 | | 0.830864 | | 2 1 | 2 5 | 126 | | 0.533980 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023355 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016058 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.015424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8533 % Double Excitation Contribution (+/-): 0.1156 % / 1.0312 % ||T1||/||T2|| : 9.2847 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 | | -0.540903 | | 2 1 | 2 5 | 126 | | 0.811229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.023428 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045887 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025072 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030113 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021642 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1443 % Double Excitation Contribution (+/-): 0.4726 % / 1.3831 % ||T1||/||T2|| : 7.2723 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 | | -0.201555 | | 2 1 | 1 4 | 94 | | -0.765935 | | 2 1 | 2 4 | 95 | | -0.437539 | | 2 1 | 3 5 | 127 | | 0.345240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.006173 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.008627 | | 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006330 | | 2 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | 0.007158 | | 2 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | -0.005638 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.007940 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.011503 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.006787 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.021276 | | 2 1 1 1 | 10 30 4 3 | 103 140 | (-) 31517 | 0.006636 | | 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009666 | | 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.013433 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.011177 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.008840 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.012843 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.009506 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.013548 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.019025 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022834 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | 0.011881 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.014116 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.012647 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.015745 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.010034 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.011442 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | 0.008123 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | -0.010607 | | 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006313 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.016959 | | 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.006156 | | 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.008597 | | 2 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | 0.006750 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | -0.010769 | | 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.008234 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.014179 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.011178 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008754 | | 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.005943 | | 2 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.007322 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | 0.010868 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.013389 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.008416 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.010098 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.006639 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008525 | | 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.005759 | | 2 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.006561 | | 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.006827 | | 2 1 1 1 | 30 35 1 3 | 30 145 | (-) 32574 | -0.006263 | | 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.006707 | | 2 1 1 1 | 16 36 5 3 | 140 146 | (-) 32910 | 0.006052 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.015601 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.009999 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | 0.007991 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.015510 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.011063 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | -0.005894 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.014728 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.013932 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.011752 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | 0.009690 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.011866 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | -0.010637 | | 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.007955 | | 2 1 1 1 | 31 21 5 4 | 155 186 | (-) 41965 | 0.005558 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.011912 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.009129 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.016015 | | 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008510 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011688 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.006358 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.011078 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | -0.011512 | | 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | 0.009497 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.008551 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.006937 | | 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007390 | | 2 1 1 1 | 24 25 1 4 | 24 190 | (-) 42738 | -0.005497 | | 2 1 1 1 | 25 25 1 4 | 25 190 | (-) 42739 | -0.005629 | | 2 1 1 1 | 25 26 1 4 | 25 191 | (+) 42965 | 0.005518 | | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | -0.006269 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | -0.005969 | | 1 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006941 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.022536 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | -0.014391 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.009680 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.015792 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | 0.008656 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | -0.011254 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | 0.008836 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | -0.011115 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.005901 | | 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.006990 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.013391 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.008353 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.009515 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.008318 | | 1 1 2 1 | 46 24 1 4 | 201 189 | (-) 42689 | -0.006759 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.007900 | | 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | -0.006234 | | 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | -0.012199 | | 4 1 3 1 | 9 31 1 3 | 219 141 | (-) 31859 | -0.005710 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.014728 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.011078 | | 4 3 1 1 | 1 19 5 3 | 65 81 | (-) 87587 | 0.005558 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.005894 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.008840 | | 4 3 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | 0.006750 | | 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.007955 | | 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007390 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.013438 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.010741 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.007540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.005449 ******************************************************************************* -------------------------- 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 0.2420004006 6.5851658807 2 0.3868454143 10.5265991981 3 0.5675444751 15.4436707682 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.355282554628872 @@ 3 2 -124.210437540974851 @@ 3 3 -124.029738480164880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9265 % Double Excitation Contribution : 5.0735 % ||T1||/||T2|| : 4.3256 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 | | 0.894806 | | 3 1 | 2 5 | 126 | | 0.357221 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.075011 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.078790 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.049721 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.048940 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6454 % Double Excitation Contribution : 6.3546 % ||T1||/||T2|| : 3.8388 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 | | -0.360717 | | 3 1 | 2 5 | 126 | | 0.871817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.051564 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.110263 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.125366 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.074216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193541 Printed all double excitations greater than 0.050417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8651 % Double Excitation Contribution : 28.1349 % ||T1||/||T2|| : 1.5982 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 | | 0.435575 | | 3 1 | 3 5 | 127 | | 0.690215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209691 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.183489 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.261717 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.228619 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.125791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.169547 Printed all double excitations greater than 0.106085 ******************************************************************************* -------------------------- 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 0.1387209778 3.7747898241 2 0.3751446334 10.2082047531 3 0.5588774127 15.2078280031 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.458561977496061 @@ 3 2 -124.222138321888636 @@ 3 3 -124.038405542571269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4973 % Double Excitation Contribution (+/-): 0.0700 % / 0.4327 % ||T1||/||T2|| : 14.0684 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 | | 0.830864 | | 3 1 | 2 5 | 126 | | 0.533980 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023355 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016058 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.015424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8533 % Double Excitation Contribution (+/-): 0.1156 % / 1.0312 % ||T1||/||T2|| : 9.2847 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 | | -0.540903 | | 3 1 | 2 5 | 126 | | 0.811229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.023428 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045887 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025072 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030113 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021642 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1443 % Double Excitation Contribution (+/-): 0.4726 % / 1.3831 % ||T1||/||T2|| : 7.2723 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 | | -0.201555 | | 3 1 | 1 4 | 94 | | -0.765935 | | 3 1 | 2 4 | 95 | | -0.437539 | | 3 1 | 3 5 | 127 | | 0.345240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.006173 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.008627 | | 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006330 | | 3 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | 0.007158 | | 3 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | -0.005638 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.007940 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.011503 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.006787 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.021276 | | 3 1 1 1 | 10 30 4 3 | 103 140 | (-) 31517 | 0.006636 | | 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009666 | | 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.013433 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.011177 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.008840 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.012843 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.009506 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.013548 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022536 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.014391 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.009680 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.015792 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.008656 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.011254 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | 0.008836 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | -0.011115 | | 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006234 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.016959 | | 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.006156 | | 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.008597 | | 3 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | -0.006750 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | -0.010769 | | 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.008234 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.013389 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.010098 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008525 | | 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.005759 | | 3 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.006561 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.014179 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.011178 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008754 | | 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.005943 | | 3 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.007322 | | 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.006827 | | 3 1 1 1 | 30 35 1 3 | 30 145 | (-) 32574 | -0.006263 | | 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.006707 | | 3 1 1 1 | 16 36 5 3 | 140 146 | (-) 32910 | 0.006052 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.015601 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.009999 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | 0.007991 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.015510 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.011063 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.005894 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.014728 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.013932 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.011752 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | 0.009690 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.011866 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | -0.010637 | | 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.007955 | | 3 1 1 1 | 31 21 5 4 | 155 186 | (-) 41965 | -0.005558 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.011912 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.009129 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.016015 | | 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008510 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011688 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.006358 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.011078 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | -0.011512 | | 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | 0.009497 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.008551 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.006937 | | 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007390 | | 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.006990 | | 3 1 1 1 | 24 25 2 4 | 55 190 | (-) 42769 | -0.005497 | | 3 1 1 1 | 25 25 2 4 | 56 190 | (-) 42770 | -0.005629 | | 3 1 1 1 | 25 26 1 4 | 25 191 | (+) 42965 | 0.005518 | | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | -0.005969 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | -0.006269 | | 4 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006941 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.022834 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | -0.014116 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.015745 | | 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | -0.011442 | | 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | -0.010607 | | 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | -0.006313 | | 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | -0.012199 | | 1 1 3 1 | 48 31 1 3 | 219 141 | (-) 31859 | -0.005710 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.005901 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.013391 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.008353 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.009515 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.008318 | | 1 1 3 1 | 30 24 1 4 | 201 189 | (-) 42689 | -0.006759 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.007900 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.014728 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.011078 | | 4 2 1 1 | 1 19 5 3 | 65 81 | (-) 87587 | 0.005558 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.005894 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.008840 | | 4 2 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | 0.006750 | | 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | -0.010034 | | 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | -0.008123 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.013438 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.010741 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | -0.010868 | | 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.008416 | | 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.006639 | | 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.007955 | | 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007390 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.019025 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | -0.011881 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.012647 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.007540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.005449 ******************************************************************************* -------------------------- 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 0.4319367062 11.7535956675 2 0.4772586035 12.9868672262 3 0.4852498037 13.2043188471 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.165346249041050 @@ 4 2 -124.120024351806961 @@ 4 3 -124.112033151534376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4520 % Double Excitation Contribution : 62.5480 % ||T1||/||T2|| : 0.7738 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 | | -0.233305 | | 2 3 | 2 1 | 113 | | -0.131581 | | 3 2 | 1 1 | 81 | | -0.233305 | | 3 2 | 2 1 | 82 | | -0.131581 | | 4 1 | 1 5 | 65 | | 0.463625 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.548670 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.353683 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.353683 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.184769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.122396 Printed all double excitations greater than 0.158175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9144 % Double Excitation Contribution : 6.0856 % ||T1||/||T2|| : 3.9284 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 | | -0.593571 | | 2 3 | 2 1 | 113 | | -0.319241 | | 3 2 | 1 1 | 81 | | 0.593571 | | 3 2 | 2 1 | 82 | | 0.319241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.020377 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.020377 | | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.010522 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.024457 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.012817 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017790 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.011479 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.010522 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.024457 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.012817 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017790 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.011479 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.024457 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017790 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.012817 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.011479 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.010522 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024457 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017790 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.012817 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.011479 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.010522 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.016677 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011749 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015535 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.026217 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.011928 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.025932 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.009895 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.019280 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016677 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.025414 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.013750 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.019564 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.043605 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.026909 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026386 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.020739 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.016458 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.015777 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.023898 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.017981 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.016050 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.013189 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.011278 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.024299 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.017981 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013451 | | 4 1 1 1 | 13 30 4 4 | 61 195 | 78685 | -0.009986 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.010791 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.014239 | | 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.010190 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016677 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.025414 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.013750 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.019564 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.043605 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.026909 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026386 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.020739 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.016458 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.015777 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.029413 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.014121 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011749 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.020057 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.011212 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.010791 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | 0.010219 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.014239 | | 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.010190 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | -0.010219 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015535 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.026217 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.011928 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.043605 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.027310 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031289 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.026869 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.019361 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.011096 | | 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.011265 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.024299 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.017981 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013451 | | 3 1 2 1 | 31 48 1 5 | 111 268 | 89101 | 0.009986 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.016677 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011749 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043605 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.027310 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031289 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.026869 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.019361 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.011096 | | 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | 0.011265 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.029413 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.014121 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011749 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.020057 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.011212 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.025932 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.009895 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.019280 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.023898 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.017981 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.016050 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.013189 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.011278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.009868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6568 % Double Excitation Contribution : 12.3432 % ||T1||/||T2|| : 2.6649 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 | | 0.522170 | | 2 3 | 2 1 | 113 | | 0.276291 | | 3 2 | 1 1 | 81 | | 0.522170 | | 3 2 | 2 1 | 82 | | 0.276291 | | 4 1 | 1 5 | 65 | | 0.393205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.189763 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.116748 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.116748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.187250 Printed all double excitations greater than 0.070266 ******************************************************************************* -------------------------- 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 0.4351764512 11.8417536138 2 0.4613851809 12.5549294273 3 0.4909557449 13.3595854042 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.162106504027648 @@ 4 2 -124.135897774327304 @@ 4 3 -124.106327210379163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8017 % Double Excitation Contribution (+/-): 0.6942 % / 44.5041 % ||T1||/||T2|| : 1.1011 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 | | 0.452878 | | 2 3 | 2 1 | 113 | | 0.247551 | | 3 2 | 1 1 | 81 | | -0.452878 | | 3 2 | 2 1 | 82 | | -0.247551 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.453575 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.300991 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.300991 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.166198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.148056 Printed all double excitations greater than 0.134459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1759 % Double Excitation Contribution (+/-): 0.4451 % / 1.3790 % ||T1||/||T2|| : 7.3363 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 | | 0.587654 | | 2 3 | 2 1 | 113 | | 0.321525 | | 3 2 | 1 1 | 81 | | 0.587654 | | 3 2 | 2 1 | 82 | | 0.321525 | | 4 1 | 1 5 | 65 | | 0.209523 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.006395 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.011530 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006018 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.005466 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.008259 | | 4 2 2 1 | 6 2 1 5 | 161 126 | (-) 28411 | -0.005502 | | 4 2 2 1 | 9 2 1 5 | 164 126 | (-) 28414 | 0.005420 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009861 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.005685 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007102 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009861 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007102 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.005685 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.005466 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.006395 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.011530 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.008259 | | 3 1 1 2 | 2 22 5 1 | 126 177 | (-) 39902 | 0.005502 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006018 | | 3 1 1 2 | 2 25 5 1 | 126 180 | (-) 40580 | 0.005420 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.007550 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.005995 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.005874 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.006122 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.005520 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007780 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.010505 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.013187 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.005967 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.012562 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.013416 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.007616 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.014056 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009827 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007861 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.011614 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.012756 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009285 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006591 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.011371 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.009775 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.016487 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.010734 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008437 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.012151 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.007282 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.009904 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006546 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007755 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.005798 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.008130 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011187 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.007961 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007873 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.006555 | | 4 1 1 1 | 14 30 2 4 | 30 195 | (-) 78654 | 0.005567 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009382 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.007803 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006315 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.005476 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007099 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007861 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.011614 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.012756 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.009285 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006591 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.011371 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.009775 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.016487 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.010734 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.012151 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.009904 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007755 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.005798 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.008130 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.011786 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.015036 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009494 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.007390 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005576 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.008502 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010181 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.007410 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | 0.005836 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008437 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.005476 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007099 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.005520 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007780 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010505 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.013187 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.005967 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.020786 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.012711 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015341 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.013470 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.009657 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005586 | | 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | -0.005737 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009382 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.007803 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006315 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.005874 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.006122 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020786 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.012711 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015341 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013470 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009657 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005586 | | 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | -0.005737 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.011786 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.015036 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009494 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.007390 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005576 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.008502 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010181 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.007410 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | 0.005836 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.012562 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.013416 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007616 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.014056 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009827 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011187 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.007961 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007873 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.006555 | | 2 1 3 1 | 31 48 1 5 | 142 268 | (-) 89132 | 0.005567 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.007282 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.006546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.005402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3954 % Double Excitation Contribution (+/-): 0.4571 % / 10.1475 % ||T1||/||T2|| : 2.9034 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 | | 0.578757 | | 2 3 | 2 1 | 113 | | 0.309556 | | 3 2 | 1 1 | 81 | | -0.578757 | | 3 2 | 2 1 | 82 | | -0.309556 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.204032 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.132663 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.132663 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.070327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189098 Printed all double excitations greater than 0.065129 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 : -124.5972829552656407 Iter. 1: Coupled cluster CC3 energy : -124.6109291308021625 Iter. 2: Coupled cluster CC3 energy : -124.6105449649652712 Iter. 3: Coupled cluster CC3 energy : -124.6111059427158239 Iter. 4: Coupled cluster CC3 energy : -124.6112839310168141 Iter. 5: Coupled cluster CC3 energy : -124.6112603116464754 Iter. 6: Coupled cluster CC3 energy : -124.6112597344995834 Iter. 7: Coupled cluster CC3 energy : -124.6112609322125309 Iter. 8: Coupled cluster CC3 energy : -124.6112606142610701 Iter. 9: Coupled cluster CC3 energy : -124.6112606162695329 CC3 energy converged to within 0.10D-07 is -124.611260616270 Final 2-norm of the CC vector function: 1.47171724D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1656292963 Total RSTAR energy: -124.5972829553 Total CC3 energy: -124.6112606163 +--------------------------------------------+ ! 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= 0.501544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3215694735 8.7503504937 2 0.3554379422 9.6719584082 3 0.4681324668 12.7385324150 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.289691142764994 @@ 1 2 -124.255822674063850 @@ 1 3 -124.143128149478400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2392 % Double Excitation Contribution : 5.7608 % ||T1||/||T2|| : 4.0446 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 | | 0.915080 | | 1 1 | 2 5 | 222 | | 0.276460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099308 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070466 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.069558 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057682 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7359 % Double Excitation Contribution : 7.2641 % ||T1||/||T2|| : 3.5730 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 | | -0.273627 | | 1 1 | 2 5 | 222 | | 0.910583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.099338 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.076351 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.055500 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.056898 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.091144 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.091144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192599 Printed all double excitations greater than 0.053904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2413 % Double Excitation Contribution : 83.7587 % ||T1||/||T2|| : 0.4403 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 | | 0.168722 | | 1 1 | 3 5 | 223 | | -0.274512 | | 1 1 | 6 5 | 226 | | -0.086635 | | 2 2 | 1 1 | 276 | | 0.121261 | | 3 3 | 1 1 | 307 | | 0.121261 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.411889 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.458393 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.411889 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.458393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.080601 Printed all double excitations greater than 0.183040 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= 0.468132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321732 8.754782 2 0.355524 9.674293 3 0.468506 12.748698 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= 0.468506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321731 8.754745 2 0.355523 9.674272 3 0.468503 12.748602 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.142758107147671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2565 % Double Excitation Contribution : 5.7435 % ||T1||/||T2|| : 4.0511 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 | | 0.915184 | | 1 1 | 2 5 | 222 | | 0.276392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099156 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070460 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.069471 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057492 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194172 Printed all double excitations greater than 0.047931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7529 % Double Excitation Contribution : 7.2471 % ||T1||/||T2|| : 3.5775 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 | | -0.273817 | | 1 1 | 2 5 | 222 | | 0.910614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.099256 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.076302 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.055476 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.056875 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.090967 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.090967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3530 % Double Excitation Contribution : 83.6470 % ||T1||/||T2|| : 0.4422 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 | | 0.168627 | | 1 1 | 3 5 | 223 | | -0.275617 | | 1 1 | 6 5 | 226 | | -0.086924 | | 2 2 | 1 1 | 276 | | 0.122045 | | 3 3 | 1 1 | 307 | | 0.122045 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.411485 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.458225 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.411485 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.458225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.080878 Printed all double excitations greater than 0.182917 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= 0.355523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322238 8.768540 2 0.355793 9.681626 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= 0.355793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322237 8.768515 2 0.355793 9.681613 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.255467878933501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3114 % Double Excitation Contribution : 5.6886 % ||T1||/||T2|| : 4.0717 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 | | 0.915499 | | 1 1 | 2 5 | 222 | | 0.276158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.098771 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070464 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.069244 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056828 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194228 Printed all double excitations greater than 0.047702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8061 % Double Excitation Contribution : 7.1939 % ||T1||/||T2|| : 3.5918 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 | | -0.274396 | | 1 1 | 2 5 | 222 | | 0.910715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.099048 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.076182 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.055425 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.056822 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.090406 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.090406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.192672 Printed all double excitations greater than 0.053643 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322378 8.772357 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322378 8.772345 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.288882873444251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3266 % Double Excitation Contribution : 5.6734 % ||T1||/||T2|| : 4.0775 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 | | 0.915577 | | 1 1 | 2 5 | 222 | | 0.276127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.098650 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070461 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.069170 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056651 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047638 -------------------------- 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= 0.446087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2910436369 7.9197002255 2 0.3309966987 9.0068783417 3 0.4433388195 12.0638629529 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.320216979369917 @@ 1 2 -124.280263917527691 @@ 1 3 -124.167921796759799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7915 % Double Excitation Contribution (+/-): 0.2116 % / 0.9969 % ||T1||/||T2|| : 9.0415 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 | | 0.938951 | | 1 1 | 3 5 | 223 | | 0.247450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027327 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027378 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022909 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022105 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026809 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025617 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9986 % Double Excitation Contribution (+/-): 0.1034 % / 0.8980 % ||T1||/||T2|| : 9.9427 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 | | 0.963686 | | 1 1 | 6 5 | 226 | | 0.206950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038766 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026585 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.022005 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021811 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021064 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3234 % Double Excitation Contribution (+/-): 1.1752 % / 1.5015 % ||T1||/||T2|| : 6.0299 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 | | -0.586421 | | 2 2 | 2 1 | 277 | | -0.331130 | | 3 3 | 1 1 | 307 | | -0.586421 | | 3 3 | 2 1 | 308 | | -0.331130 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.047047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032721 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= 0.443339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291051 7.919896 2 0.331000 9.006978 3 0.443328 12.063556 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.167933095234616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7915 % Double Excitation Contribution (+/-): 0.2115 % / 0.9969 % ||T1||/||T2|| : 9.0415 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 | | 0.938953 | | 1 1 | 3 5 | 223 | | 0.247448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027326 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027378 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022909 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022105 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026809 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025617 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9986 % Double Excitation Contribution (+/-): 0.1034 % / 0.8980 % ||T1||/||T2|| : 9.9426 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 | | 0.963687 | | 1 1 | 6 5 | 226 | | 0.206950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038767 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026585 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.022005 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021811 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021064 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3234 % Double Excitation Contribution (+/-): 1.1752 % / 1.5015 % ||T1||/||T2|| : 6.0299 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 | | -0.586421 | | 2 2 | 2 1 | 277 | | -0.331131 | | 3 3 | 1 1 | 307 | | -0.586421 | | 3 3 | 2 1 | 308 | | -0.331131 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.047047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032721 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= 0.331000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291479 7.931549 2 0.331238 9.013440 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= 0.331238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291479 7.931534 2 0.331238 9.013432 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 -124.280023073252067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8044 % Double Excitation Contribution (+/-): 0.2087 % / 0.9868 % ||T1||/||T2|| : 9.0908 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 | | 0.938999 | | 1 1 | 3 5 | 223 | | 0.247798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027195 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027325 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022897 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022093 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026803 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025329 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0055 % Double Excitation Contribution (+/-): 0.1023 % / 0.8922 % ||T1||/||T2|| : 9.9777 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 | | 0.963805 | | 1 1 | 6 5 | 226 | | 0.207097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038684 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026590 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.021962 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021784 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021053 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019945 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291615 7.935237 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291614 7.935228 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 -124.319646328688620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8076 % Double Excitation Contribution (+/-): 0.2080 % / 0.9844 % ||T1||/||T2|| : 9.1029 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 | | 0.939003 | | 1 1 | 3 5 | 223 | | 0.247851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027159 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027292 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022880 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022085 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026797 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025273 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021840 ******************************************************************************* -------------------------- 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= 0.567544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2390454330 6.5047571210 2 0.3823336801 10.4038286653 3 0.5476531604 14.9024005602 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.372215183268025 @@ 2 2 -124.228926936182077 @@ 2 3 -124.063607455913527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0969 % Double Excitation Contribution : 5.9031 % ||T1||/||T2|| : 3.9925 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 | | 0.895395 | | 2 1 | 2 5 | 126 | | 0.345228 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083970 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.084186 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.051892 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.051601 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194007 Printed all double excitations greater than 0.048593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2680 % Double Excitation Contribution : 7.7320 % ||T1||/||T2|| : 3.4544 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 | | -0.345842 | | 2 1 | 2 5 | 126 | | 0.870408 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.123691 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.138838 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.078535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.192112 Printed all double excitations greater than 0.055613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.5777 % Double Excitation Contribution : 57.4223 % ||T1||/||T2|| : 0.8611 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 | | 0.314861 | | 2 1 | 3 5 | 127 | | 0.526783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.364521 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.208971 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.446239 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.267788 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.167996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.130503 Printed all double excitations greater than 0.151555 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= 0.547653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239103 6.506323 2 0.382397 10.405555 3 0.547864 14.908151 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= 0.547864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239102 6.506309 2 0.382397 10.405539 3 0.547862 14.908093 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.063398253533720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1023 % Double Excitation Contribution : 5.8977 % ||T1||/||T2|| : 3.9945 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 | | 0.895382 | | 2 1 | 2 5 | 126 | | 0.345331 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083897 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.084157 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.051878 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.051595 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194013 Printed all double excitations greater than 0.048570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2768 % Double Excitation Contribution : 7.7232 % ||T1||/||T2|| : 3.4566 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 | | -0.345961 | | 2 1 | 2 5 | 126 | | 0.870408 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.123574 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.138783 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.078523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.192122 Printed all double excitations greater than 0.055581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.8233 % Double Excitation Contribution : 57.1767 % ||T1||/||T2|| : 0.8654 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 | | 0.315846 | | 2 1 | 3 5 | 127 | | 0.528325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.363437 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.208890 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.444834 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.267578 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.167855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.130879 Printed all double excitations greater than 0.151231 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= 0.382397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239549 6.518460 2 0.382882 10.418762 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= 0.382882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239548 6.518431 2 0.382881 10.418732 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 -124.228379258137068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1533 % Double Excitation Contribution : 5.8467 % ||T1||/||T2|| : 4.0129 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 | | 0.895338 | | 2 1 | 2 5 | 126 | | 0.346110 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083349 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.083906 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.051739 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.051526 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194065 Printed all double excitations greater than 0.048360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3646 % Double Excitation Contribution : 7.6354 % ||T1||/||T2|| : 3.4780 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 | | -0.346935 | | 2 1 | 2 5 | 126 | | 0.870467 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.122646 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.138063 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.078341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192213 Printed all double excitations greater than 0.055265 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239889 6.527709 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239888 6.527691 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 -124.371372394388345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1910 % Double Excitation Contribution : 5.8090 % ||T1||/||T2|| : 4.0267 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 | | 0.895332 | | 2 1 | 2 5 | 126 | | 0.346623 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.082954 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.083721 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.051638 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.051473 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048204 ******************************************************************************* -------------------------- 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= 0.558877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1387271791 3.7749585708 2 0.3705901985 10.0842722770 3 0.5481691639 14.9164417299 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.472533437169758 @@ 2 2 -124.240670417726250 @@ 2 3 -124.063091452408869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3846 % Double Excitation Contribution (+/-): 0.0875 % / 0.5280 % ||T1||/||T2|| : 12.7077 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 | | 0.834447 | | 2 1 | 2 5 | 126 | | 0.528036 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026326 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017455 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5808 % Double Excitation Contribution (+/-): 0.1639 % / 1.2553 % ||T1||/||T2|| : 8.3343 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 | | -0.533027 | | 2 1 | 2 5 | 126 | | 0.815199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031697 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050142 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025738 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0108 % Double Excitation Contribution (+/-): 0.7725 % / 25.2167 % ||T1||/||T2|| : 1.6875 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 | | 0.605875 | | 2 1 | 1 4 | 94 | | -0.443547 | | 2 1 | 2 4 | 95 | | -0.271401 | | 2 1 | 3 5 | 127 | | 0.184907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.266927 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.337897 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.112886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.172059 Printed all double excitations greater than 0.101959 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= 0.548169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138740 3.775305 2 0.370612 10.084853 3 0.548278 14.919415 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= 0.548278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138740 3.775302 2 0.370611 10.084847 3 0.548278 14.919415 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.062982203960189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.0874 % / 0.5279 % ||T1||/||T2|| : 12.7087 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 | | 0.834433 | | 2 1 | 2 5 | 126 | | 0.528059 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026323 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017455 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5809 % Double Excitation Contribution (+/-): 0.1639 % / 1.2552 % ||T1||/||T2|| : 8.3346 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 | | -0.533052 | | 2 1 | 2 5 | 126 | | 0.815182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031695 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050133 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025739 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5960 % Double Excitation Contribution (+/-): 0.7562 % / 24.6478 % ||T1||/||T2|| : 1.7136 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 | | 0.600198 | | 2 1 | 1 4 | 94 | | -0.454251 | | 2 1 | 2 4 | 95 | | -0.277500 | | 2 1 | 3 5 | 127 | | 0.185121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.263864 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.333941 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.111573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.172738 Printed all double excitations greater than 0.100805 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= 0.370611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139013 3.782735 2 0.371162 10.099843 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= 0.371162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139012 3.782720 2 0.371162 10.099819 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 -124.240099100792705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3915 % Double Excitation Contribution (+/-): 0.0864 % / 0.5221 % ||T1||/||T2|| : 12.7799 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 | | 0.834173 | | 2 1 | 2 5 | 126 | | 0.528494 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026164 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017405 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.1600 % / 1.2381 % ||T1||/||T2|| : 8.3980 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 | | -0.533740 | | 2 1 | 2 5 | 126 | | 0.814834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031039 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049904 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025696 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023648 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139314 3.790940 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139314 3.790934 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 -124.471946365315716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3987 % Double Excitation Contribution (+/-): 0.0853 % / 0.5160 % ||T1||/||T2|| : 12.8574 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 | | 0.833908 | | 2 1 | 2 5 | 126 | | 0.528944 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025991 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017347 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015508 ******************************************************************************* -------------------------- 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= 0.567544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2390454330 6.5047571210 2 0.3823336801 10.4038286653 3 0.5476531604 14.9024005602 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.372215183268025 @@ 3 2 -124.228926936182120 @@ 3 3 -124.063607455913512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0969 % Double Excitation Contribution : 5.9031 % ||T1||/||T2|| : 3.9925 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 | | 0.895395 | | 3 1 | 2 5 | 126 | | 0.345228 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083970 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.084186 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.051892 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.051601 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194007 Printed all double excitations greater than 0.048593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2680 % Double Excitation Contribution : 7.7320 % ||T1||/||T2|| : 3.4544 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 | | -0.345842 | | 3 1 | 2 5 | 126 | | 0.870408 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.123691 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.138838 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.078535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.192112 Printed all double excitations greater than 0.055613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.5777 % Double Excitation Contribution : 57.4223 % ||T1||/||T2|| : 0.8611 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 | | 0.314861 | | 3 1 | 3 5 | 127 | | 0.526783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.364521 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.208971 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.446239 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.267788 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.167996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.130503 Printed all double excitations greater than 0.151555 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= 0.547653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239103 6.506323 2 0.382397 10.405555 3 0.547864 14.908151 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= 0.547864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239102 6.506309 2 0.382397 10.405539 3 0.547862 14.908093 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.063398253533720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1023 % Double Excitation Contribution : 5.8977 % ||T1||/||T2|| : 3.9945 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 | | 0.895382 | | 3 1 | 2 5 | 126 | | 0.345331 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083897 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.084157 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.051878 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.051595 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194013 Printed all double excitations greater than 0.048570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2768 % Double Excitation Contribution : 7.7232 % ||T1||/||T2|| : 3.4566 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 | | -0.345961 | | 3 1 | 2 5 | 126 | | 0.870408 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.123574 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.138783 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.078523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.192122 Printed all double excitations greater than 0.055581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.8233 % Double Excitation Contribution : 57.1767 % ||T1||/||T2|| : 0.8654 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 | | 0.315846 | | 3 1 | 3 5 | 127 | | 0.528325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.363437 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.208890 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.444834 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.267578 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.167855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.130879 Printed all double excitations greater than 0.151231 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= 0.382397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239549 6.518460 2 0.382882 10.418762 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= 0.382882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239548 6.518431 2 0.382881 10.418732 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 -124.228379258137110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1533 % Double Excitation Contribution : 5.8467 % ||T1||/||T2|| : 4.0129 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 | | 0.895338 | | 3 1 | 2 5 | 126 | | 0.346110 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083349 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.083906 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.051739 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.051526 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194065 Printed all double excitations greater than 0.048360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3646 % Double Excitation Contribution : 7.6354 % ||T1||/||T2|| : 3.4780 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 | | -0.346935 | | 3 1 | 2 5 | 126 | | 0.870467 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.122646 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.138063 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.078341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192213 Printed all double excitations greater than 0.055265 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239889 6.527709 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239888 6.527691 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 -124.371372394388331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1910 % Double Excitation Contribution : 5.8090 % ||T1||/||T2|| : 4.0267 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 | | 0.895332 | | 3 1 | 2 5 | 126 | | 0.346623 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.082954 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.083721 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.051638 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.051473 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.051638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048204 ******************************************************************************* -------------------------- 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= 0.558877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1387271791 3.7749585708 2 0.3705901985 10.0842722770 3 0.5481691639 14.9164417299 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.472533437169744 @@ 3 2 -124.240670417726292 @@ 3 3 -124.063091452408869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3846 % Double Excitation Contribution (+/-): 0.0875 % / 0.5280 % ||T1||/||T2|| : 12.7077 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 | | 0.834447 | | 3 1 | 2 5 | 126 | | 0.528036 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026326 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017455 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5808 % Double Excitation Contribution (+/-): 0.1639 % / 1.2553 % ||T1||/||T2|| : 8.3343 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 | | -0.533027 | | 3 1 | 2 5 | 126 | | 0.815199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031697 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050142 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025738 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0108 % Double Excitation Contribution (+/-): 0.7725 % / 25.2167 % ||T1||/||T2|| : 1.6875 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 | | 0.605875 | | 3 1 | 1 4 | 94 | | -0.443547 | | 3 1 | 2 4 | 95 | | -0.271401 | | 3 1 | 3 5 | 127 | | 0.184907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.266927 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.337897 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.112886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.172059 Printed all double excitations greater than 0.101959 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= 0.548169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138740 3.775305 2 0.370612 10.084853 3 0.548278 14.919415 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= 0.548278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138740 3.775302 2 0.370611 10.084847 3 0.548278 14.919415 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.062982203960175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.0874 % / 0.5279 % ||T1||/||T2|| : 12.7087 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 | | 0.834433 | | 3 1 | 2 5 | 126 | | 0.528059 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026323 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017455 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5809 % Double Excitation Contribution (+/-): 0.1639 % / 1.2552 % ||T1||/||T2|| : 8.3346 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 | | -0.533052 | | 3 1 | 2 5 | 126 | | 0.815182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031695 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050133 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025739 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5960 % Double Excitation Contribution (+/-): 0.7562 % / 24.6478 % ||T1||/||T2|| : 1.7136 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 | | 0.600198 | | 3 1 | 1 4 | 94 | | -0.454251 | | 3 1 | 2 4 | 95 | | -0.277500 | | 3 1 | 3 5 | 127 | | 0.185121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.263864 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.333941 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.111573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.172738 Printed all double excitations greater than 0.100805 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= 0.370611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139013 3.782735 2 0.371162 10.099843 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= 0.371162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139012 3.782720 2 0.371162 10.099819 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 -124.240099100792733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3915 % Double Excitation Contribution (+/-): 0.0864 % / 0.5221 % ||T1||/||T2|| : 12.7799 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 | | 0.834173 | | 3 1 | 2 5 | 126 | | 0.528494 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026164 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017405 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.1600 % / 1.2381 % ||T1||/||T2|| : 8.3980 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 | | -0.533740 | | 3 1 | 2 5 | 126 | | 0.814834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031039 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049904 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025696 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023648 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139314 3.790940 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139314 3.790934 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 -124.471946365315702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3987 % Double Excitation Contribution (+/-): 0.0853 % / 0.5160 % ||T1||/||T2|| : 12.8574 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 | | 0.833908 | | 3 1 | 2 5 | 126 | | 0.528944 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025991 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017347 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015508 ******************************************************************************* -------------------------- 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= 0.485250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4034181704 10.9775668326 2 0.4710987055 12.8192478749 3 0.4773919186 12.9904949158 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.207842445849465 @@ 4 2 -124.140161910816275 @@ 4 3 -124.133868697667538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9915 % Double Excitation Contribution : 77.0085 % ||T1||/||T2|| : 0.5464 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 | | -0.164350 | | 3 2 | 1 1 | 81 | | -0.164350 | | 4 1 | 1 5 | 65 | | 0.380537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.614954 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.392241 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.392241 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.095899 Printed all double excitations greater than 0.175509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6413 % Double Excitation Contribution : 9.3587 % ||T1||/||T2|| : 3.1121 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 | | -0.580556 | | 2 3 | 2 1 | 113 | | -0.318477 | | 3 2 | 1 1 | 81 | | 0.580556 | | 3 2 | 2 1 | 82 | | 0.318477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019047 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019047 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.031163 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.014960 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.022395 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013102 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.031163 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.014960 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.022395 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.013102 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.031163 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.022395 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.014960 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.013102 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.031163 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.022395 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.014960 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013102 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.021687 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.015328 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.019531 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.030074 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.039578 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.014098 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.025987 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021687 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.032047 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.017093 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.023003 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.060880 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.037958 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.032580 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.024418 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.018085 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.018553 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034369 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.025320 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019615 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.015523 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.012484 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.034595 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.025320 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016987 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.014975 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.015518 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021687 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.032047 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.017093 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.023003 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.060880 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.037958 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.032580 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.024418 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.018085 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.018553 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042828 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019216 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.015328 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.025514 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013726 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.014975 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.015518 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.019531 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.030074 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.060880 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.038185 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.037283 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.030767 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.020795 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.034595 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.025320 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016987 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.021687 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.015328 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060880 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038185 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.037283 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.030767 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.020795 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042828 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019216 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.015328 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.025514 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013726 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.039578 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.014098 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.025987 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.034369 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.025320 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019615 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015523 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.012484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190411 Printed all double excitations greater than 0.012237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7563 % Double Excitation Contribution : 13.2437 % ||T1||/||T2|| : 2.5594 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 | | 0.547579 | | 2 3 | 2 1 | 113 | | 0.298026 | | 3 2 | 1 1 | 81 | | 0.547579 | | 3 2 | 2 1 | 82 | | 0.298026 | | 4 1 | 1 5 | 65 | | 0.255281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.152196 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.091248 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.091248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.186286 Printed all double excitations greater than 0.072784 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= 0.477392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403497 10.979723 2 0.471120 12.819836 3 0.477414 12.991090 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.133846819668364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0054 % Double Excitation Contribution : 76.9946 % ||T1||/||T2|| : 0.5466 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 | | -0.164443 | | 3 2 | 1 1 | 81 | | -0.164443 | | 4 1 | 1 5 | 65 | | 0.380607 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.614874 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.392221 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.392221 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.095928 Printed all double excitations greater than 0.175493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6532 % Double Excitation Contribution : 9.3468 % ||T1||/||T2|| : 3.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.580604 | | 2 3 | 2 1 | 113 | | -0.318483 | | 3 2 | 1 1 | 81 | | 0.580604 | | 3 2 | 2 1 | 82 | | 0.318483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019035 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019035 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.031142 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.014956 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.022380 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013098 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.031142 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.014956 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.022380 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.013098 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.031142 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.022380 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.014956 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.013098 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.031142 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.022380 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.014956 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013098 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.021675 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.015320 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.019517 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.030063 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.039548 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.014086 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.025968 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021675 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.032032 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.017084 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.022994 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.060810 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.037915 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.032559 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.024407 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.018082 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.018545 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034328 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.025295 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019603 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.015515 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.012482 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.034556 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.025295 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016975 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.014967 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.015516 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021675 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.032032 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.017084 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.022994 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.060810 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.037915 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.032559 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.024407 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.018082 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.018545 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042797 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019204 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.015320 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.025502 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013720 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.014967 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.015516 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.019517 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.030063 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.060810 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.038143 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.037263 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.030756 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.020793 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.034556 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.025295 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016975 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.021675 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.015320 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060810 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038143 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.037263 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.030756 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.020793 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042797 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019204 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.015320 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.025502 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013720 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.039548 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.014086 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.025968 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.034328 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.025295 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019603 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015515 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.012482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190424 Printed all double excitations greater than 0.012229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7628 % Double Excitation Contribution : 13.2372 % ||T1||/||T2|| : 2.5602 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 | | 0.547582 | | 2 3 | 2 1 | 113 | | 0.298027 | | 3 2 | 1 1 | 81 | | 0.547582 | | 3 2 | 2 1 | 82 | | 0.298027 | | 4 1 | 1 5 | 65 | | 0.255394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.152280 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.091306 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.091306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.186293 Printed all double excitations greater than 0.072766 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= 0.471120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403559 10.981406 2 0.471141 12.820410 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.140119205272725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0287 % Double Excitation Contribution : 76.9713 % ||T1||/||T2|| : 0.5470 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 | | -0.164493 | | 3 2 | 1 1 | 81 | | -0.164493 | | 4 1 | 1 5 | 65 | | 0.380843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.614746 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.392186 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.392186 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.095976 Printed all double excitations greater than 0.175467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6620 % Double Excitation Contribution : 9.3380 % ||T1||/||T2|| : 3.1159 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 | | -0.580638 | | 2 3 | 2 1 | 113 | | -0.318491 | | 3 2 | 1 1 | 81 | | 0.580638 | | 3 2 | 2 1 | 82 | | 0.318491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019030 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019030 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.031129 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.014953 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.022372 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013095 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.031129 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.014953 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.022372 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.013095 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.031129 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.022372 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.014953 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.013095 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.031129 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.022372 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.014953 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013095 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.021666 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.015314 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.019504 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.030051 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.039526 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.014078 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.025955 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021666 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.032021 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.017077 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.022987 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.060761 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.037886 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.032544 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.024398 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.018079 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.018537 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034303 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.025276 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019595 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.015510 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.012481 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.034531 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.025276 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016967 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.014961 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.015511 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021666 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.032021 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.017077 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.022987 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.060761 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.037886 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.032544 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.024398 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.018079 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.018537 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042776 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019194 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.015314 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.025493 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013715 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.014961 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.015511 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.019504 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.030051 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.060761 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.038114 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.037247 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.030745 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.020790 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.034531 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.025276 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016967 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.021666 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.015314 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060761 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038114 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.037247 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.030745 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.020790 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042776 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019194 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.015314 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.025493 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013715 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.039526 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.014078 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.025955 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.034303 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.025276 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019595 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015510 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.012481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190433 Printed all double excitations greater than 0.012223 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404215 10.999247 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404209 10.999081 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.207051803368046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2465 % Double Excitation Contribution : 76.7535 % ||T1||/||T2|| : 0.5503 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 | | -0.165287 | | 3 2 | 1 1 | 81 | | -0.165287 | | 4 1 | 1 5 | 65 | | 0.382717 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.613623 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.391777 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.391777 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.096429 Printed all double excitations greater than 0.175218 ******************************************************************************* -------------------------- 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= 0.490956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3981661880 10.8346531205 2 0.4569813032 12.4350938178 3 0.4777836950 13.0011556932 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.213094428290290 @@ 4 2 -124.154279313081943 @@ 4 3 -124.133476921295255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7870 % Double Excitation Contribution (+/-): 1.2666 % / 73.9464 % ||T1||/||T2|| : 0.5741 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 | | 0.303681 | | 2 3 | 2 1 | 113 | | 0.168505 | | 3 2 | 1 1 | 81 | | -0.303681 | | 3 2 | 2 1 | 82 | | -0.168505 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.586985 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.387931 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.387931 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.218141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.099573 Printed all double excitations greater than 0.173451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1802 % Double Excitation Contribution (+/-): 0.6716 % / 2.1482 % ||T1||/||T2|| : 5.8706 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 | | 0.581096 | | 2 3 | 2 1 | 113 | | 0.322444 | | 3 2 | 1 1 | 81 | | 0.581096 | | 3 2 | 2 1 | 82 | | 0.322444 | | 4 1 | 1 5 | 65 | | 0.221151 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006761 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007877 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014335 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006913 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.007211 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.010181 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.012397 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008784 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.012397 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008784 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006761 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.007211 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.007877 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014335 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.010181 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006913 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.008393 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007550 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.007832 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007375 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.009806 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.012388 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.015198 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.017381 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.020143 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010391 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.006796 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.017805 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.013183 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010257 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.014262 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.016086 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.011496 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008312 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.013327 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.011557 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024649 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015984 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011298 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015138 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.008666 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011701 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007658 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008565 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007005 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.009535 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016392 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011537 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009765 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007775 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.014316 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011517 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007980 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.007520 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007768 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010257 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.014262 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.016086 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.011496 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.008312 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.013327 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.011557 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024649 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015984 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015138 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011701 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008565 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007005 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.009535 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016186 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021657 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012026 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.009945 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.007284 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010531 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012910 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008838 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | 0.007125 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011298 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.007520 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007768 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007375 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.009806 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.012388 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.015198 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029509 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018115 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.018566 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.015574 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010518 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.014316 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.011517 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007980 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007550 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.007832 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029509 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018115 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018566 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.015574 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010518 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016186 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021657 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012026 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.009945 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.007284 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010531 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012910 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008838 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | 0.007125 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.017381 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.020143 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010391 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006796 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.017805 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.013183 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016392 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.011537 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009765 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007775 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.008666 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.006717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3294 % Double Excitation Contribution (+/-): 0.7002 % / 4.9704 % ||T1||/||T2|| : 4.0786 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 | | 0.592094 | | 2 3 | 2 1 | 113 | | 0.323655 | | 3 2 | 1 1 | 81 | | -0.592094 | | 3 2 | 2 1 | 82 | | -0.323655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.106687 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.068736 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.068736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194247 Printed all double excitations greater than 0.047626 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= 0.477784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398332 10.839156 2 0.457006 12.435755 3 0.477827 13.002337 Converged root to diff. -0.000043 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.133433511457895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8628 % Double Excitation Contribution (+/-): 1.2639 % / 73.8733 % ||T1||/||T2|| : 0.5752 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 | | 0.304140 | | 2 3 | 2 1 | 113 | | 0.168771 | | 3 2 | 1 1 | 81 | | -0.304140 | | 3 2 | 2 1 | 82 | | -0.168771 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.586667 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.387771 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.387771 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.218036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.099725 Printed all double excitations greater than 0.173363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1863 % Double Excitation Contribution (+/-): 0.6702 % / 2.1435 % ||T1||/||T2|| : 5.8771 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 | | 0.581132 | | 2 3 | 2 1 | 113 | | 0.322437 | | 3 2 | 1 1 | 81 | | 0.581132 | | 3 2 | 2 1 | 82 | | 0.322437 | | 4 1 | 1 5 | 65 | | 0.221109 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006747 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007869 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014321 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006909 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.007200 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.010171 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.012383 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008775 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.012383 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008775 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006747 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.007200 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.007869 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014321 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.010171 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006909 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.008391 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007540 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.007824 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007360 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.009792 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.012377 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.015189 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.017359 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.020121 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010374 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.006791 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.017780 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.013161 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010243 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.014249 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.016073 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.011484 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008303 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.013317 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.011548 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024590 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015948 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011279 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015122 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.008657 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011693 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007653 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008562 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.006999 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.009529 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016357 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011515 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009756 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007771 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.014281 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011494 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007972 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.007515 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007765 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010243 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.014249 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.016073 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.011484 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.008303 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.013317 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.011548 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024590 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015948 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015122 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011693 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008562 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.006999 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.009529 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016169 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021636 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012009 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.009929 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.007274 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010521 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012900 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008830 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | 0.007117 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011279 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.007515 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007765 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007360 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.009792 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.012377 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.015189 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029447 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018080 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.018549 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.015565 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010515 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.014281 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.011494 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007972 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007540 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.007824 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029447 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018080 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018549 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.015565 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010515 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016169 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021636 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012009 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.009929 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.007274 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010521 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012900 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008830 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | 0.007117 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.017359 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.020121 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010374 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006791 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.017780 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.013161 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016357 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.011515 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009756 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007771 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.008657 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3288 % Double Excitation Contribution (+/-): 0.6988 % / 4.9723 % ||T1||/||T2|| : 4.0784 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 | | 0.592091 | | 2 3 | 2 1 | 113 | | 0.323659 | | 3 2 | 1 1 | 81 | | -0.592091 | | 3 2 | 2 1 | 82 | | -0.323659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.106888 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.068863 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.068863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194246 Printed all double excitations greater than 0.047629 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= 0.457006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398589 10.846165 2 0.457046 12.436854 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.154214623392534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9792 % Double Excitation Contribution (+/-): 1.2579 % / 73.7629 % ||T1||/||T2|| : 0.5770 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 | | 0.304847 | | 2 3 | 2 1 | 113 | | 0.169177 | | 3 2 | 1 1 | 81 | | -0.304847 | | 3 2 | 2 1 | 82 | | -0.169177 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.586180 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.387531 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.387531 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.217936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.099958 Printed all double excitations greater than 0.173229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1961 % Double Excitation Contribution (+/-): 0.6682 % / 2.1357 % ||T1||/||T2|| : 5.8877 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 | | 0.581190 | | 2 3 | 2 1 | 113 | | 0.322440 | | 3 2 | 1 1 | 81 | | 0.581190 | | 3 2 | 2 1 | 82 | | 0.322440 | | 4 1 | 1 5 | 65 | | 0.221009 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006729 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007856 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014298 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006903 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.007184 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.010156 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.012361 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008762 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.012361 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008762 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006729 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.007184 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.007856 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014298 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.010156 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006903 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.008385 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007524 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.007808 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007342 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.009773 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.012363 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.015175 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.017316 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.020067 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010348 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.006774 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.017743 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.013129 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010222 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.014228 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.016050 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.011466 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.008290 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.013303 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.011536 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024495 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015892 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011251 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015095 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.008646 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011680 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007646 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008557 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.006990 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.009520 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016303 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011481 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009740 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007763 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.014229 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011458 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007958 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.007501 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.007761 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010222 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.014228 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.016050 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.011466 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.008290 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.013303 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.011536 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024495 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015892 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015095 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011680 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008557 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.006990 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.009520 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016133 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021586 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.011986 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.009906 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.007260 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010505 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012882 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008819 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | 0.007108 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011251 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.007501 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.007761 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007342 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.009773 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.012363 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.015175 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029352 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018024 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.018520 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.015549 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010509 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.014229 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.011458 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007958 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007524 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.007808 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029352 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018024 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.018520 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.015549 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010509 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016133 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021586 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.011986 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.009906 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.007260 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010505 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012882 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008819 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | 0.007108 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.017316 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.020067 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010348 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006774 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.017743 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.013129 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016303 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.011481 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009740 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007763 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.008646 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.006698 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399293 10.865325 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399288 10.865167 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.211973055183179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3082 % Double Excitation Contribution (+/-): 1.2438 % / 73.4479 % ||T1||/||T2|| : 0.5821 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 | | 0.306836 | | 2 3 | 2 1 | 113 | | 0.170308 | | 3 2 | 1 1 | 81 | | -0.306836 | | 3 2 | 2 1 | 82 | | -0.170308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.584798 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.386836 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.386836 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.217584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.100615 Printed all double excitations greater than 0.172849 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1656292963 Total MP2 energy: -124.5859116859 Total CC2 energy: -124.5909087322 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3264901 | 8.88425 | 71656.300 | 97.20 | | ^1A1 | 2 | 0.3601701 | 9.80073 | 79048.189 | 97.32 | | ^1A1 | 3 | 0.5085844 | 13.83929 | 111621.381 | 94.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2921865 | 7.95080 | 64127.519 | 99.42 | | ^3A1 | 2 | 0.3291085 | 8.95550 | 72230.962 | 99.54 | | ^3A1 | 3 | 0.4423711 | 12.03753 | 97089.234 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2417091 | 6.57724 | 53049.004 | 97.08 | | ^1B1 | 2 | 0.3861502 | 10.50768 | 84750.167 | 96.86 | | ^1B1 | 3 | 0.5652184 | 15.38037 | 124051.098 | 94.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1339899 | 3.64605 | 29407.384 | 99.69 | | ^3B1 | 2 | 0.3724162 | 10.13396 | 81735.908 | 99.35 | | ^3B1 | 3 | 0.5490708 | 14.94098 | 120507.115 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2417091 | 6.57724 | 53049.004 | 97.08 | | ^1B2 | 2 | 0.3861502 | 10.50768 | 84750.167 | 96.86 | | ^1B2 | 3 | 0.5652184 | 15.38037 | 124051.098 | 94.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1339899 | 3.64605 | 29407.384 | 99.69 | | ^3B2 | 2 | 0.3724162 | 10.13396 | 81735.908 | 99.35 | | ^3B2 | 3 | 0.5490708 | 14.94098 | 120507.115 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4695449 | 12.77697 | 103053.188 | 94.15 | | ^1A2 | 2 | 0.4700277 | 12.79010 | 103159.155 | 93.57 | | ^1A2 | 3 | 0.5097722 | 13.87161 | 111882.063 | 95.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4555892 | 12.39721 | 99990.267 | 98.21 | | ^3A2 | 2 | 0.4688979 | 12.75936 | 102911.197 | 97.91 | | ^3A2 | 3 | 0.5032575 | 13.69433 | 110452.252 | 99.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2644186032 2 ^1A1 -124.2307386773 3 ^1A1 -124.0823242943 1 ^3A1 -124.2987222519 2 ^3A1 -124.2618002493 3 ^3A1 -124.1485376282 1 ^1B1 -124.3491996812 2 ^1B1 -124.2047585540 3 ^1B1 -124.0256903362 1 ^3B1 -124.4569188291 2 ^3B1 -124.2184925294 3 ^3B1 -124.0418379125 1 ^1B2 -124.3491996812 2 ^1B2 -124.2047585540 3 ^1B2 -124.0256903362 1 ^3B2 -124.4569188291 2 ^3B2 -124.2184925294 3 ^3B2 -124.0418379125 1 ^1A2 -124.1213638548 2 ^1A2 -124.1208810334 3 ^1A2 -124.0811365395 1 ^3A2 -124.1353195502 2 ^3A2 -124.1220108139 3 ^3A2 -124.0876512361 Total SCF energy: -124.1656292963 Total RSTAR energy: -124.5909087322 Total CCSD energy: -124.5972829553 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3289297 | 8.95063 | 72191.718 | 95.38 | | ^1A1 | 2 | 0.3595082 | 9.78272 | 78902.935 | 94.12 | | ^1A1 | 3 | 0.5015442 | 13.64771 | 110076.235 | 33.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2968766 | 8.07842 | 65156.877 | 99.06 | | ^3A1 | 2 | 0.3337467 | 9.08171 | 73248.926 | 99.16 | | ^3A1 | 3 | 0.4460866 | 12.13863 | 97904.687 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2420004 | 6.58517 | 53112.948 | 94.93 | | ^1B1 | 2 | 0.3868454 | 10.52660 | 84902.754 | 93.65 | | ^1B1 | 3 | 0.5675445 | 15.44367 | 124561.613 | 71.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1387210 | 3.77479 | 30445.735 | 99.50 | | ^3B1 | 2 | 0.3751446 | 10.20820 | 82334.729 | 98.85 | | ^3B1 | 3 | 0.5588774 | 15.20783 | 122659.413 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2420004 | 6.58517 | 53112.948 | 94.93 | | ^1B2 | 2 | 0.3868454 | 10.52660 | 84902.754 | 93.65 | | ^1B2 | 3 | 0.5675445 | 15.44367 | 124561.613 | 71.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1387210 | 3.77479 | 30445.735 | 99.50 | | ^3B2 | 2 | 0.3751446 | 10.20820 | 82334.729 | 98.85 | | ^3B2 | 3 | 0.5588774 | 15.20783 | 122659.413 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4319367 | 11.75360 | 94799.148 | 37.45 | | ^1A2 | 2 | 0.4772586 | 12.98687 | 104746.155 | 93.91 | | ^1A2 | 3 | 0.4852498 | 13.20432 | 106500.021 | 87.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4351765 | 11.84175 | 95510.190 | 54.80 | | ^3A2 | 2 | 0.4613852 | 12.55493 | 101262.342 | 98.18 | | ^3A2 | 3 | 0.4909557 | 13.35959 | 107752.330 | 89.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2683532831 2 ^1A1 -124.2377747268 3 ^1A1 -124.0957387220 1 ^3A1 -124.3004063749 2 ^3A1 -124.2635362879 3 ^3A1 -124.1511963763 1 ^1B1 -124.3552825546 2 ^1B1 -124.2104375410 3 ^1B1 -124.0297384802 1 ^3B1 -124.4585619775 2 ^3B1 -124.2221383219 3 ^3B1 -124.0384055426 1 ^1B2 -124.3552825546 2 ^1B2 -124.2104375410 3 ^1B2 -124.0297384802 1 ^3B2 -124.4585619775 2 ^3B2 -124.2221383219 3 ^3B2 -124.0384055426 1 ^1A2 -124.1653462490 2 ^1A2 -124.1200243518 3 ^1A2 -124.1120331515 1 ^3A2 -124.1621065040 2 ^3A2 -124.1358977743 3 ^3A2 -124.1063272104 Total SCF energy: -124.1656292963 Total RSTAR energy: -124.5972829553 Total CC3 energy: -124.6112606163 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3223777 | 8.77234 | 70753.736 | 94.33 | | ^1A1 | 2 | 0.3557927 | 9.68161 | 78087.479 | 92.81 | | ^1A1 | 3 | 0.4685025 | 12.74860 | 102824.415 | 16.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2916143 | 7.93523 | 64001.938 | 98.81 | | ^3A1 | 2 | 0.3312375 | 9.01343 | 72698.237 | 99.01 | | ^3A1 | 3 | 0.4433275 | 12.06356 | 97299.143 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2398882 | 6.52769 | 52649.379 | 94.19 | | ^1B1 | 2 | 0.3828814 | 10.41873 | 84032.744 | 92.36 | | ^1B1 | 3 | 0.5478624 | 14.90809 | 120241.889 | 42.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1393143 | 3.79093 | 30575.944 | 99.40 | | ^3B1 | 2 | 0.3711615 | 10.09982 | 81460.536 | 98.60 | | ^3B1 | 3 | 0.5482784 | 14.91941 | 120333.201 | 74.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2398882 | 6.52769 | 52649.379 | 94.19 | | ^1B2 | 2 | 0.3828814 | 10.41873 | 84032.744 | 92.36 | | ^1B2 | 3 | 0.5478624 | 14.90809 | 120241.889 | 42.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1393143 | 3.79093 | 30575.944 | 99.40 | | ^3B2 | 2 | 0.3711615 | 10.09982 | 81460.536 | 98.60 | | ^3B2 | 3 | 0.5482784 | 14.91941 | 120333.201 | 74.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4042088 | 10.99908 | 88713.579 | 23.25 | | ^1A2 | 2 | 0.4711414 | 12.82041 | 103403.587 | 90.66 | | ^1A2 | 3 | 0.4774138 | 12.99109 | 104780.216 | 86.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3992876 | 10.86517 | 87633.489 | 25.31 | | ^3A2 | 2 | 0.4570460 | 12.43685 | 100310.000 | 97.20 | | ^3A2 | 3 | 0.4778271 | 13.00234 | 104870.927 | 94.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2888828734 2 ^1A1 -124.2554678789 3 ^1A1 -124.1427581071 1 ^3A1 -124.3196463287 2 ^3A1 -124.2800230733 3 ^3A1 -124.1679330952 1 ^1B1 -124.3713723944 2 ^1B1 -124.2283792581 3 ^1B1 -124.0633982535 1 ^3B1 -124.4719463653 2 ^3B1 -124.2400991008 3 ^3B1 -124.0629822040 1 ^1B2 -124.3713723944 2 ^1B2 -124.2283792581 3 ^1B2 -124.0633982535 1 ^3B2 -124.4719463653 2 ^3B2 -124.2400991008 3 ^3B2 -124.0629822040 1 ^1A2 -124.2070518034 2 ^1A2 -124.1401192053 3 ^1A2 -124.1338468197 1 ^3A2 -124.2119730552 2 ^3A2 -124.1542146234 3 ^3A2 -124.1334335115 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 97576.067 24544.772 Date and time (Linux) : Wed Jan 22 16:31:33 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 hours 6 minutes 23 seconds Total wall time used in DALTON: 6 hours 49 minutes 7 seconds Date and time (Linux) : Wed Jan 22 16:31:33 2020 Host name : nazare014.cluster