************************************************************************ *************** 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 Oct 9 16:49:20 2019 Host name : nazare040.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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-pVTZ" 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 0.72818161 Isotope 1 3 : 0.00000000 0.00000000 -1.97181839 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9718183900 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.459787 0.000000 1.000000 0.000000 IC 10.459787 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48316.38 MHz ( 1.611661 cm-1) @ Nuclear repulsion energy : 10.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.63817932 1.62208993 5.41070960 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383165 -2.517093 -1.590591 -0.711059 -0.181120 -0.106172 Huckel EWMO eigenvalues for symmetry : 2 -0.737351 -0.122649 Huckel EWMO eigenvalues for symmetry : 3 -0.737351 -0.122649 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:49:20 2019 Host name : nazare040.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 12 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 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 12 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 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.865925778 1.72D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974098 @ MULPOP Li 0.85; F -0.85; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.951156313 8.59D-01 -8.52D-02 4 1 1 0 Virial theorem: -V/T = 2.012693 @ MULPOP Li 0.43; F -0.43; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.973954807 7.91D-02 -2.28D-02 4 1 1 0 Virial theorem: -V/T = 1.998770 @ MULPOP Li 0.48; F -0.48; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.974788348 1.84D-02 -8.34D-04 4 1 1 0 Virial theorem: -V/T = 1.998861 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 5 -106.974855943 3.96D-03 -6.76D-05 4 1 1 0 Virial theorem: -V/T = 1.998905 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 6 -106.974860194 8.69D-04 -4.25D-06 4 1 1 0 Virial theorem: -V/T = 1.998924 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 7 -106.974860384 1.54D-04 -1.89D-07 4 1 1 0 Virial theorem: -V/T = 1.998926 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 8 -106.974860387 2.17D-05 -3.78D-09 4 1 1 0 Virial theorem: -V/T = 1.998926 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 9 -106.974860388 3.45D-06 -6.65D-11 4 1 1 0 Virial theorem: -V/T = 1.998926 @ MULPOP Li 0.47; F -0.47; ----------------------------------------------------------------------------- @ 10 -106.974860388 6.04D-07 -1.14D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.974860387515 6.04D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11944649 -2.41504405 -1.39371019 -0.51515718 -0.00011325 0.06218307 0.10775330 0.18813233 0.23177633 0.31146482 0.38137461 0.55304873 0.73043785 0.75848502 0.77308916 0.95114310 1.12995059 1.30114661 1.47466550 2.14001559 2.53625701 3.19825837 4.00224599 4.49576803 2 B1 -0.49007800 0.03926779 0.13693914 0.27798807 0.38893993 0.72494569 0.76172883 0.94716798 0.95661021 1.27371333 2.76865537 4.34572602 7.53806557 7.54338779 9.18219124 9.43609435 3 B2 -0.49007800 0.03926779 0.13693914 0.27798807 0.38893993 0.72494569 0.76172883 0.94716798 0.95661021 1.27371333 2.76865537 4.34572602 7.53806557 7.54338779 9.18219124 9.43609435 4 A2 0.23177633 0.73043785 0.77308916 2.53625701 7.54191484 9.10101238 E(LUMO) : -0.00011325 au (symmetry 1) - E(HOMO) : -0.49007800 au (symmetry 2) ------------------------------------------ gap : 0.48996476 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.542 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.974860387515 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -116.974860387515 @ Final gradient norm: 0.000000604220 Date and time (Linux) : Wed Oct 9 16:49:20 2019 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0002 0.9910 -0.0664 -0.0288 -0.0294 0.0037 -0.0573 2 Li :s 0.0011 -0.0096 0.2178 0.5641 0.2668 -0.2472 -0.8713 3 Li :s 0.0021 -0.0233 -0.0181 -0.0799 -0.4575 0.1451 -1.1557 4 Li :s -0.0004 0.0026 -0.1062 -0.2926 1.1006 -0.4783 2.8450 5 Li :pz 0.0050 -0.1562 0.3047 0.8916 -0.2419 -0.3032 0.6463 6 Li :pz -0.0028 0.0850 -0.1519 -0.5048 0.0132 1.0155 0.3660 7 Li :pz -0.0019 0.0593 -0.1179 -0.3451 -0.3400 -1.2018 -0.6243 8 Li :dxx -0.0003 0.0041 -0.0132 -0.0297 0.0223 0.0133 0.0548 9 Li :dyy -0.0003 0.0041 -0.0132 -0.0297 0.0223 0.0133 0.0548 10 Li :dzz 0.0004 -0.0104 0.0142 0.0434 0.0264 -0.0492 0.1139 11 Li :dxx -0.0003 0.0031 -0.0110 -0.0178 -0.0712 -0.0129 -0.2558 12 Li :dyy -0.0003 0.0031 -0.0110 -0.0178 -0.0712 -0.0129 -0.2558 13 Li :dzz -0.0002 0.0050 -0.0102 -0.0559 -0.0358 0.1371 -0.4510 14 Li :fxxz 0.0000 0.0027 -0.0053 -0.0121 -0.0027 -0.0302 -0.0126 15 Li :fyyz 0.0000 0.0027 -0.0053 -0.0121 -0.0027 -0.0302 -0.0126 16 Li :fzzz 0.0002 -0.0009 0.0019 0.0024 0.0001 -0.0327 -0.0111 17 F :s 0.9947 -0.0013 -0.0095 -0.0010 -0.0005 -0.0031 0.0032 18 F :s -0.0182 0.0393 0.9362 -0.0678 -0.0269 0.0460 -0.0043 19 F :s 0.0069 -0.0057 0.0082 0.0199 0.0031 0.0080 -0.0026 20 F :s -0.0029 0.0520 -0.0542 -0.2324 -0.0410 0.0598 -0.0678 21 F :pz -0.0006 -0.0226 -0.0278 -0.9243 0.0167 0.0087 -0.0243 22 F :pz -0.0001 -0.0018 -0.0228 -0.0164 -0.0031 0.0237 -0.0070 23 F :pz 0.0012 -0.0115 0.0180 0.0151 0.0091 -0.0608 0.0754 27 F :dxx 0.0030 -0.0047 0.0063 0.0127 0.0030 0.0044 -0.0003 28 F :dyy 0.0030 -0.0047 0.0063 0.0127 0.0030 0.0044 -0.0003 29 F :dzz 0.0029 -0.0016 0.0115 0.0242 0.0018 0.0044 -0.0025 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0806 0.0000 0.0481 0.1273 -0.1559 0.0000 0.0140 2 Li :s 0.7997 -0.0000 -0.0666 -0.3059 -0.1150 0.0000 -0.0109 3 Li :s 0.4759 -0.0000 0.0637 0.2369 0.6543 -0.0000 0.0243 4 Li :s -1.5372 0.0000 0.2508 -1.7601 0.9933 -0.0000 -0.2162 5 Li :pz -0.9736 -0.0000 1.7101 1.1694 2.9755 -0.0000 0.8107 6 Li :pz 1.9948 0.0000 -2.7519 -1.3144 -2.9826 0.0000 0.2369 7 Li :pz -0.3925 0.0000 -0.0109 -0.2035 -0.7069 0.0000 -0.5073 8 Li :dxx -0.0757 0.1222 -0.1389 -0.1223 0.3419 -0.5945 0.1093 9 Li :dyy -0.0757 -0.1222 -0.1389 -0.1223 0.3419 0.5945 0.1093 10 Li :dzz -0.0571 -0.0000 0.1949 -0.4497 -0.0046 -0.0000 -0.2062 11 Li :dxx 0.3977 -0.5822 0.2139 0.5806 -0.5844 0.3836 -0.0600 12 Li :dyy 0.3977 0.5822 0.2139 0.5806 -0.5844 -0.3836 -0.0600 13 Li :dzz -0.2079 0.0000 -0.7783 0.9095 -0.1255 -0.0000 0.4146 14 Li :fxxz -0.0804 0.0235 0.0679 0.1115 0.1843 0.2919 -0.4929 15 Li :fyyz -0.0804 -0.0235 0.0679 0.1115 0.1843 -0.2919 -0.4929 16 Li :fzzz -0.0958 0.0000 0.1187 0.0694 0.2746 -0.0000 0.2043 17 F :s -0.0039 -0.0000 0.0254 -0.0128 0.0115 -0.0000 0.0202 18 F :s -0.1005 -0.0000 0.2627 -0.1258 -0.1378 -0.0000 0.1116 19 F :s -0.0430 -0.0000 -0.1082 0.0095 0.0887 -0.0000 -0.0420 20 F :s 0.3594 0.0000 0.4847 0.1594 -1.2673 0.0000 -0.5594 21 F :pz 0.0597 -0.0000 0.1663 -0.0095 0.2742 0.0000 -0.1969 22 F :pz 0.0749 0.0000 -0.1478 0.0369 -0.1770 -0.0000 0.0547 23 F :pz -0.0413 -0.0000 0.3816 -0.2771 0.2909 -0.0000 -0.1358 24 F :dxx -0.0040 -0.0003 -0.0126 0.0027 0.0076 0.0016 -0.0060 25 F :dyy -0.0040 0.0003 -0.0126 0.0027 0.0076 -0.0016 -0.0060 26 F :dzz -0.0027 0.0000 -0.0115 0.0007 0.0042 -0.0000 -0.0049 27 F :dxx -0.0271 -0.0043 -0.0785 0.0027 0.0676 -0.0051 -0.0351 28 F :dyy -0.0271 0.0043 -0.0785 0.0027 0.0676 0.0051 -0.0351 29 F :dzz -0.0438 -0.0000 -0.0797 0.0127 0.0871 -0.0000 -0.0175 30 F :fxxz -0.0056 0.0004 0.0098 -0.0025 0.0119 0.0006 -0.0032 31 F :fyyz -0.0056 -0.0004 0.0098 -0.0025 0.0119 -0.0006 -0.0032 32 F :fzzz -0.0049 -0.0000 0.0101 -0.0023 0.0125 0.0000 -0.0032 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.3259 -0.2430 -0.1139 0.2006 3.6687 -0.1899 -0.0000 2 Li :px 0.1132 0.5214 -1.7045 -0.9955 -3.8913 0.1741 0.0000 3 Li :px 0.1312 -1.1160 1.1061 0.2659 -0.7235 0.0518 -0.0000 4 Li :dxz -0.0259 -0.0182 -0.0314 0.2438 -0.2033 -0.9557 -0.0000 5 Li :dxz -0.0308 0.1306 0.3736 -1.1701 0.2873 0.7157 0.0000 6 Li :fxxx 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 0.2041 7 Li :fxyy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 -0.6124 8 Li :fxzz -0.0059 -0.0146 0.0626 0.0661 0.1857 0.5012 0.0000 9 F :px -0.9052 0.0665 0.1164 0.2797 -0.1722 0.0347 0.0000 10 F :px -0.0049 0.0098 0.0071 -0.1747 0.0559 -0.0294 -0.0000 11 F :px -0.0446 0.0003 0.0065 0.2180 -0.1212 -0.2133 -0.0000 13 F :dxz 0.0140 -0.0012 -0.0008 0.0087 -0.0201 0.0303 0.0000 14 F :fxxx 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 0.0001 15 F :fxyy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 -0.0003 16 F :fxzz -0.0011 -0.0007 -0.0002 0.0132 -0.0029 0.0027 -0.0000 Orbital 8 9 10 11 1 Li :px -3.8327 -4.6039 -1.5640 -2.4940 2 Li :px 1.5268 1.0090 0.7411 1.3351 3 Li :px 1.6106 2.1647 0.6242 0.9471 4 Li :dxz -1.3290 0.7013 -0.7131 -0.8945 5 Li :dxz 0.2633 -0.1207 -0.4555 0.1185 6 Li :fxxx 0.2893 0.3410 0.0200 0.0716 7 Li :fxyy 0.2893 0.3410 0.0200 0.0716 8 Li :fxzz -0.6004 0.7760 -0.5538 -0.3369 9 F :px 0.3123 -0.1276 -0.1882 -0.2662 10 F :px 0.0424 -0.0176 -1.5812 0.1094 11 F :px 1.0251 -0.5909 2.7632 1.2179 12 F :dxz 0.0198 -0.0063 0.0096 0.0039 13 F :dxz -0.0326 0.0458 0.0470 -1.1221 14 F :fxxx -0.0047 0.0025 0.1060 -0.0153 15 F :fxyy -0.0047 0.0025 0.1060 -0.0153 16 F :fxzz -0.0037 0.0006 0.1060 -0.0113 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.3259 -0.2430 -0.1139 0.2006 3.6687 -0.1899 -0.0000 2 Li :py 0.1132 0.5214 -1.7045 -0.9955 -3.8913 0.1741 0.0000 3 Li :py 0.1312 -1.1160 1.1061 0.2659 -0.7235 0.0518 -0.0000 4 Li :dyz -0.0259 -0.0182 -0.0314 0.2438 -0.2033 -0.9557 -0.0000 5 Li :dyz -0.0308 0.1306 0.3736 -1.1701 0.2873 0.7157 0.0000 6 Li :fxxy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 -0.6124 7 Li :fyyy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 0.2041 8 Li :fyzz -0.0059 -0.0146 0.0626 0.0661 0.1857 0.5012 -0.0000 9 F :py -0.9052 0.0665 0.1164 0.2797 -0.1722 0.0347 0.0000 10 F :py -0.0049 0.0098 0.0071 -0.1747 0.0559 -0.0294 -0.0000 11 F :py -0.0446 0.0003 0.0065 0.2180 -0.1212 -0.2133 -0.0000 13 F :dyz 0.0140 -0.0012 -0.0008 0.0087 -0.0201 0.0303 0.0000 14 F :fxxy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 -0.0003 15 F :fyyy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 0.0001 16 F :fyzz -0.0011 -0.0007 -0.0002 0.0132 -0.0029 0.0027 0.0000 Orbital 8 9 10 11 1 Li :py -3.8327 -4.6039 -1.5640 -2.4940 2 Li :py 1.5268 1.0090 0.7411 1.3351 3 Li :py 1.6106 2.1647 0.6242 0.9471 4 Li :dyz -1.3290 0.7013 -0.7131 -0.8945 5 Li :dyz 0.2633 -0.1207 -0.4555 0.1185 6 Li :fxxy 0.2893 0.3410 0.0200 0.0716 7 Li :fyyy 0.2893 0.3410 0.0200 0.0716 8 Li :fyzz -0.6004 0.7760 -0.5538 -0.3369 9 F :py 0.3123 -0.1276 -0.1882 -0.2662 10 F :py 0.0424 -0.0176 -1.5812 0.1094 11 F :py 1.0251 -0.5909 2.7632 1.2179 12 F :dyz 0.0198 -0.0063 0.0096 0.0039 13 F :dyz -0.0326 0.0458 0.0470 -1.1221 14 F :fxxy -0.0047 0.0025 0.1060 -0.0153 15 F :fyyy -0.0047 0.0025 0.1060 -0.0153 16 F :fyzz -0.0037 0.0006 0.1060 -0.0113 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2444 -1.1889 0.8367 -0.1851 0.0492 0.0651 2 Li :dxy 1.1644 0.7673 -0.4846 0.0446 -0.0287 -0.0132 3 Li :fxyz -0.0471 0.5838 0.8099 -0.2619 0.0318 0.0952 4 F :dxy 0.0005 0.0031 0.0108 -0.0100 -0.0255 1.1662 5 F :dxy 0.0087 -0.0102 0.0085 1.0463 0.0019 -0.6144 6 F :fxyz -0.0008 0.0013 0.0006 -0.0013 1.0008 0.0270 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:49:20 2019 Host name : nazare040.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 : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -107.2861919522609924 Iter. 1: Coupled cluster CC2 energy : -107.2860246877848311 Iter. 2: Coupled cluster CC2 energy : -107.2892662319925705 Iter. 3: Coupled cluster CC2 energy : -107.2904007026977808 Iter. 4: Coupled cluster CC2 energy : -107.2902626125320609 Iter. 5: Coupled cluster CC2 energy : -107.2902430193882140 Iter. 6: Coupled cluster CC2 energy : -107.2902718954997709 Iter. 7: Coupled cluster CC2 energy : -107.2902747487994617 Iter. 8: Coupled cluster CC2 energy : -107.2902733267982569 Iter. 9: Coupled cluster CC2 energy : -107.2902733676727820 Iter. 10: Coupled cluster CC2 energy : -107.2902732907698606 Iter. 11: Coupled cluster CC2 energy : -107.2902732800602479 Iter. 12: Coupled cluster CC2 energy : -107.2902732764661664 CC2 energy converged to within 0.10D-07 is -107.290273276466 Final 2-norm of the CC vector function: 1.88443456D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9748603875 Total MP2 energy: -107.2861919523 Total CC2 energy: -107.2902732765 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286088461 6.2207631437 2 0.2907597642 7.9119756560 3 0.2972441844 8.0884257068 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.061664430413614 @@ 1 2 -106.999513512283556 @@ 1 3 -106.993029092030980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2036 % Double Excitation Contribution : 7.7964 % ||T1||/||T2|| : 3.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.860285 | | 1 1 | 2 4 | 86 | | -0.304789 | | 1 1 | 3 4 | 87 | | -0.222198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.058900 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.063449 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.078545 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.056613 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.063449 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.078545 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.056613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.192045 Printed all double excitations greater than 0.055844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6998 % Double Excitation Contribution : 7.3002 % ||T1||/||T2|| : 3.5635 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 | 113 | | 0.602147 | | 2 2 | 2 1 | 114 | | 0.292613 | | 3 3 | 1 1 | 128 | | -0.602147 | | 3 3 | 2 1 | 129 | | -0.292613 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064657 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.066627 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064657 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.066627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5918 % Double Excitation Contribution : 8.4082 % ||T1||/||T2|| : 3.3005 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 | 113 | | 0.625860 | | 2 2 | 2 1 | 114 | | 0.244835 | | 3 3 | 1 1 | 128 | | 0.625860 | | 3 3 | 2 1 | 129 | | 0.244835 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064996 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.068233 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.066811 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.058629 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.058629 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064996 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.068233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.191407 Printed all double excitations greater than 0.057994 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2277497346 6.1973855315 2 0.2852616367 7.7623639957 3 0.2891744095 7.8688359597 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.062523541882129 @@ 1 2 -107.005011639797800 @@ 1 3 -107.001098867000536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8554 % Double Excitation Contribution (+/-): 1.1528 % / 1.9917 % ||T1||/||T2|| : 5.5499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.876333 | | 1 1 | 2 4 | 86 | | -0.317707 | | 1 1 | 3 4 | 87 | | -0.225785 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.036409 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.039950 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.036409 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.039950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5354 % Double Excitation Contribution (+/-): 1.0006 % / 1.4640 % ||T1||/||T2|| : 6.2909 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 | 113 | | 0.595093 | | 2 2 | 2 1 | 114 | | 0.322018 | | 3 3 | 1 1 | 128 | | 0.595093 | | 3 3 | 2 1 | 129 | | 0.322018 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.006829 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007661 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006971 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008359 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010988 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.011255 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.011588 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013711 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.014693 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.015343 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015859 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008100 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008307 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008839 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009192 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009873 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010467 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011223 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.012046 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.013305 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.014161 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.007140 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007547 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006829 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007661 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006971 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008359 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010988 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.011255 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011588 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.013711 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.014693 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015343 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015859 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008100 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008307 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008839 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009192 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009873 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.010467 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.011223 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.012046 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.013305 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.014161 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.007140 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007547 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.015630 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029114 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016813 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016028 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022671 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011632 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007844 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008995 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011120 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.028316 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.025273 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.013521 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.026117 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.025281 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015128 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014499 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.012297 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013944 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.017690 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.019858 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.025273 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.013521 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018657 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.012853 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.010060 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.009669 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.006743 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006393 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007801 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007817 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009639 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.026117 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.025281 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.012853 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.010060 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.015128 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.014499 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.009669 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006743 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.012297 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013944 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006393 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007801 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.017690 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.019858 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007817 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009639 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.015630 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.029114 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.016813 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016028 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022671 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.011632 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007844 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008995 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011120 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006388 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006971 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006971 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006388 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006971 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.006280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3817 % Double Excitation Contribution (+/-): 0.7660 % / 1.8523 % ||T1||/||T2|| : 6.0986 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 | 113 | | -0.609276 | | 2 2 | 2 1 | 114 | | -0.308084 | | 3 3 | 1 1 | 128 | | 0.609276 | | 3 3 | 2 1 | 129 | | 0.308084 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.006968 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007966 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007228 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.008585 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.011313 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.011334 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.012138 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.014025 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.015351 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.015616 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.016456 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007620 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008207 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.009053 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009495 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010142 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.010783 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.011540 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.012394 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.013670 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.014556 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006873 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007275 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006968 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007966 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007228 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008585 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.011313 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.011334 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012138 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.014025 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.015351 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015616 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.016456 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007620 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008207 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009053 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009495 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.010142 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.010783 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.011540 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.012394 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.013670 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.014556 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006873 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007275 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016638 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030431 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017502 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016493 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.023304 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011616 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007797 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008748 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010705 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.031853 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013416 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.028055 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.024746 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.029022 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014049 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016819 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.013440 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013624 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.019092 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.019585 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.013416 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.028055 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.020033 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.009442 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013382 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.010246 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007256 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006568 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008677 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008107 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024746 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.029022 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.009442 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013382 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.014049 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.016819 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.010246 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.013440 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013624 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007256 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.006568 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.019092 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.019585 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008677 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.008107 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.016638 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.030431 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017502 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016493 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023304 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.011616 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007797 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008748 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.010705 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006549 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007135 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006947 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006549 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006947 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.006472 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246313799 6.1125307842 2 0.2960510884 8.0559599113 3 0.3073692354 8.3639423589 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.065641896560024 @@ 2 2 -106.994222188101375 @@ 2 3 -106.982904041061005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1903 % Double Excitation Contribution : 7.8097 % ||T1||/||T2|| : 3.4358 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 | 61 | | 0.859336 | | 1 2 | 2 1 | 62 | | -0.310194 | | 1 2 | 3 1 | 63 | | -0.211934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.062789 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.076336 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.075179 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.088028 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.058148 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.063194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192032 Printed all double excitations greater than 0.055892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3108 % Double Excitation Contribution : 7.6892 % ||T1||/||T2|| : 3.4649 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 | 46 | | 0.850351 | | 2 1 | 2 4 | 47 | | 0.412932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.062746 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081431 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.057180 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.060209 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079919 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.057103 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.055702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4997 % Double Excitation Contribution : 7.5003 % ||T1||/||T2|| : 3.5118 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 | 61 | | 0.254744 | | 1 2 | 2 1 | 62 | | 0.814597 | | 1 2 | 3 1 | 63 | | -0.350336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | -0.061771 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.088898 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063144 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.075061 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.055711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.192354 Printed all double excitations greater than 0.054773 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2240732814 6.0973441516 2 0.2949757322 8.0266979815 3 0.3049495120 8.2980983361 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.066199995058852 @@ 2 2 -106.995297544265540 @@ 2 3 -106.985323764449234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1800 % Double Excitation Contribution (+/-): 0.8916 % / 1.9284 % ||T1||/||T2|| : 5.8704 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 | 61 | | 0.875523 | | 1 2 | 2 1 | 62 | | -0.329416 | | 1 2 | 3 1 | 63 | | -0.210553 | | 1 2 | 4 1 | 64 | | 0.201198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.035674 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.038833 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.034338 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.044089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0155 % Double Excitation Contribution (+/-): 1.0456 % / 1.9389 % ||T1||/||T2|| : 5.7014 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 | 46 | | 0.864013 | | 2 1 | 2 4 | 47 | | 0.432642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.036281 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040864 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037165 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2499 % Double Excitation Contribution (+/-): 0.8696 % / 1.8805 % ||T1||/||T2|| : 5.9466 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 | 61 | | 0.280232 | | 1 2 | 2 1 | 62 | | 0.817281 | | 1 2 | 3 1 | 63 | | -0.359308 | | 1 2 | 4 1 | 64 | | -0.212662 | | 1 2 | 6 1 | 66 | | 0.202348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.041182 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | -0.033212 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.037474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246313799 6.1125307842 2 0.2960510884 8.0559599113 3 0.3073692354 8.3639423589 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.065641896560024 @@ 3 2 -106.994222188101375 @@ 3 3 -106.982904041060991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1903 % Double Excitation Contribution : 7.8097 % ||T1||/||T2|| : 3.4358 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 | 67 | | 0.859336 | | 1 3 | 2 1 | 68 | | -0.310194 | | 1 3 | 3 1 | 69 | | -0.211934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.075179 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.088028 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.058148 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.063194 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.062789 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.076336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192032 Printed all double excitations greater than 0.055892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3108 % Double Excitation Contribution : 7.6892 % ||T1||/||T2|| : 3.4649 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 | 46 | | 0.850351 | | 3 1 | 2 4 | 47 | | 0.412932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.060209 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079919 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.057103 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.062746 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081431 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.057180 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.055702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4997 % Double Excitation Contribution : 7.5003 % ||T1||/||T2|| : 3.5118 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 | 67 | | 0.254744 | | 1 3 | 2 1 | 68 | | 0.814597 | | 1 3 | 3 1 | 69 | | -0.350336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.075061 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.055711 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | -0.061771 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.088898 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.192354 Printed all double excitations greater than 0.054773 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2240732814 6.0973441516 2 0.2949757322 8.0266979815 3 0.3049495120 8.2980983361 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.066199995058838 @@ 3 2 -106.995297544265540 @@ 3 3 -106.985323764449220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1800 % Double Excitation Contribution (+/-): 0.8916 % / 1.9284 % ||T1||/||T2|| : 5.8704 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 | 67 | | 0.875523 | | 1 3 | 2 1 | 68 | | -0.329416 | | 1 3 | 3 1 | 69 | | -0.210553 | | 1 3 | 4 1 | 70 | | 0.201198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.034338 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.044089 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.038833 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.035674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0155 % Double Excitation Contribution (+/-): 1.0456 % / 1.9389 % ||T1||/||T2|| : 5.7014 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 | 46 | | 0.864013 | | 3 1 | 2 4 | 47 | | 0.432642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040510 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036281 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040864 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.037165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2499 % Double Excitation Contribution (+/-): 0.8696 % / 1.8805 % ||T1||/||T2|| : 5.9466 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 | 67 | | 0.280232 | | 1 3 | 2 1 | 68 | | 0.817281 | | 1 3 | 3 1 | 69 | | -0.359308 | | 1 3 | 4 1 | 70 | | -0.212662 | | 1 3 | 6 1 | 72 | | 0.202348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.037474 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.041182 | | 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | 0.033212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033167 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2907594911 7.9119682247 2 0.2920177801 7.9462080095 3 0.3670487313 9.9879040520 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.999513785376564 @@ 4 2 -106.998255496399338 @@ 4 3 -106.923224545137984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3189 % Double Excitation Contribution : 7.6811 % ||T1||/||T2|| : 3.4668 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 | 40 | | 0.600959 | | 2 3 | 2 1 | 41 | | 0.292040 | | 3 2 | 1 1 | 25 | | 0.600856 | | 3 2 | 2 1 | 26 | | 0.291989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.063163 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.056053 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.056062 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.063173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192165 Printed all double excitations greater than 0.055430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5783 % Double Excitation Contribution : 7.4217 % ||T1||/||T2|| : 3.5318 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 | 40 | | -0.603366 | | 2 3 | 2 1 | 41 | | -0.289440 | | 3 2 | 1 1 | 25 | | 0.603461 | | 3 2 | 2 1 | 26 | | 0.289486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062943 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.056180 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.056170 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.062932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192435 Printed all double excitations greater than 0.054486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1611 % Double Excitation Contribution : 7.8389 % ||T1||/||T2|| : 3.4288 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 | 40 | | -0.299764 | | 2 3 | 2 1 | 41 | | 0.589309 | | 3 2 | 1 1 | 25 | | -0.299897 | | 3 2 | 2 1 | 26 | | 0.589565 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.059274 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.059302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192001 Printed all double excitations greater than 0.055996 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2891767994 7.8689009930 2 0.2917044579 7.9376820801 3 0.3660503330 9.9607362518 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.001096477068899 @@ 4 2 -106.998568818552030 @@ 4 3 -106.924222943454794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3817 % Double Excitation Contribution (+/-): 0.7660 % / 1.8523 % ||T1||/||T2|| : 6.0986 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 | 40 | | 0.609360 | | 2 3 | 2 1 | 41 | | 0.308093 | | 3 2 | 1 1 | 25 | | 0.609228 | | 3 2 | 2 1 | 26 | | 0.308025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006547 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006549 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006945 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007133 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007134 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006947 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.006969 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007967 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007228 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008584 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011312 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016910 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023704 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031517 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018304 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016043 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022833 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007618 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008205 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009586 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009439 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.011708 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008673 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007254 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007210 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008676 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008718 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011334 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012138 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014025 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015351 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015619 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.016458 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009056 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009497 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010145 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010786 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.011543 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.012397 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.013673 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.014558 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016047 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022838 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006873 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007275 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013419 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009589 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011712 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008675 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007212 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008719 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014962 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013416 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020989 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024739 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027921 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014047 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016009 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.013441 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014076 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.019092 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.020058 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006871 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007273 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006970 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007969 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014966 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.020993 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027927 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.016013 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010445 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013287 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.009368 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008104 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010092 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011332 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012136 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.014021 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015347 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015615 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016454 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009054 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009495 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010142 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010784 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.011541 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.012394 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013670 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014555 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010442 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013282 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009366 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008102 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010090 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007229 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008585 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.011314 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.014079 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.020062 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016914 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023708 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031524 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018308 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007620 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008207 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024745 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.009442 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.013444 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007256 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014050 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.019097 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.006472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2462 % Double Excitation Contribution (+/-): 0.7968 % / 1.9570 % ||T1||/||T2|| : 5.9425 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 | 40 | | -0.617698 | | 2 3 | 2 1 | 41 | | -0.297509 | | 3 2 | 1 1 | 25 | | 0.617834 | | 3 2 | 2 1 | 26 | | 0.297571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006650 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006648 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007059 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007059 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007057 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007057 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.007085 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008102 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007348 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008723 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011500 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.019562 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025159 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032409 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018817 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016340 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023241 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007425 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007978 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009907 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009576 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.011469 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008657 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007337 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006826 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008519 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008315 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011551 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.012357 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.014280 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015636 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.015888 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.016733 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009217 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009662 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010304 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010958 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.011743 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.012609 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.013892 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.014793 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.016337 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023237 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006671 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007057 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014102 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009905 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011466 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008656 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006825 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008314 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015598 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.014105 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021669 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.025751 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028547 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014558 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016292 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.013832 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014201 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.019526 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.020312 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006672 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007058 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.007083 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008101 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015596 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021665 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.028540 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.016288 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009015 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011532 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013307 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009394 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.007913 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009796 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011554 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012360 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.014283 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015640 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015892 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016737 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009219 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009664 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010306 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010961 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.011745 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.012612 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013895 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014796 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009016 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011534 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013309 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009395 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.007914 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009797 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007347 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.008721 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.011497 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.014198 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.020308 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.019560 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025155 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.032401 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018813 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007424 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007976 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.025745 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009574 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.013830 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007336 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014554 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.019522 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.006638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1109 % Double Excitation Contribution (+/-): 0.8981 % / 1.9910 % ||T1||/||T2|| : 5.7976 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 | 40 | | -0.320099 | | 2 3 | 2 1 | 41 | | 0.596157 | | 3 2 | 1 1 | 25 | | -0.320165 | | 3 2 | 2 1 | 26 | | 0.596299 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006954 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006954 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010361 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015146 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019245 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.009945 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008622 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013360 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008336 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010977 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.010551 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.011745 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012956 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.014140 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.015179 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.016327 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016200 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019400 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.023806 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.026218 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.011215 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.016198 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013504 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014093 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.018014 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018999 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006926 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.008975 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.009738 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008614 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008958 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006952 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007451 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007384 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007923 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008623 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.013359 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007649 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007054 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.013628 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.014511 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025229 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016193 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019397 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.026213 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.016194 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014087 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018992 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009099 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025239 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013238 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.016142 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017091 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009764 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.008372 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007525 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010826 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011890 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.008409 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.008817 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.010310 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.011033 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.010854 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.011668 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.013632 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.014515 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.009101 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013234 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017085 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008371 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008334 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010975 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.018052 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021803 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.029734 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.018056 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015924 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021678 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006929 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.008977 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.009740 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008612 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008956 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006954 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007452 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007386 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007926 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007652 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007056 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.018059 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021808 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.029739 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.018060 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015930 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021686 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007527 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.011888 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.010363 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015141 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019238 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.009944 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.010550 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.011743 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.012954 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.014137 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.015173 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.016321 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.008405 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.008814 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.010306 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.011028 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.010850 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.011664 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016137 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.023802 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013498 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009764 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.011209 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.010825 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.018007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.006799 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2902732764661664 Iter. 1: Coupled cluster CCSD energy : -107.2814023894392506 Iter. 2: Coupled cluster CCSD energy : -107.2846864928856832 Iter. 3: Coupled cluster CCSD energy : -107.2864186951657643 Iter. 4: Coupled cluster CCSD energy : -107.2862753600069254 Iter. 5: Coupled cluster CCSD energy : -107.2862262214233340 Iter. 6: Coupled cluster CCSD energy : -107.2862127170791240 Iter. 7: Coupled cluster CCSD energy : -107.2862041380047344 Iter. 8: Coupled cluster CCSD energy : -107.2862002357093445 Iter. 9: Coupled cluster CCSD energy : -107.2862007603278585 Iter. 10: Coupled cluster CCSD energy : -107.2862008054659242 Iter. 11: Coupled cluster CCSD energy : -107.2862008982299926 Iter. 12: Coupled cluster CCSD energy : -107.2862009114344488 Iter. 13: Coupled cluster CCSD energy : -107.2862008927223769 Iter. 14: Coupled cluster CCSD energy : -107.2862008786356398 Iter. 15: Coupled cluster CCSD energy : -107.2862008767357480 CCSD energy converged to within 0.10D-07 is -107.286200876736 Final 2-norm of the CC vector function: 7.12702793D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9748603875 Total RSTAR energy: -107.2902732765 Total CCSD energy: -107.2862008767 +--------------------------------------------+ ! 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: 20710 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 0.2686590697 7.3105851677 2 0.3202222000 8.7136893159 3 0.3368994273 9.1674997567 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.017541807012861 @@ 1 2 -106.965978676769012 @@ 1 3 -106.949301449422634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3788 % Double Excitation Contribution : 4.6212 % ||T1||/||T2|| : 4.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.851387 | | 1 1 | 2 4 | 86 | | -0.344767 | | 1 1 | 3 4 | 87 | | -0.227194 | | 1 1 | 4 4 | 88 | | 0.210067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.043998 | | 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | 0.045224 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.050302 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.045781 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.050302 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.045781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3247 % Double Excitation Contribution : 4.6753 % ||T1||/||T2|| : 4.5154 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 | 113 | | 0.577639 | | 2 2 | 2 1 | 114 | | 0.339231 | | 3 3 | 1 1 | 128 | | -0.577639 | | 3 3 | 2 1 | 129 | | -0.339231 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.048368 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.048368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1708 % Double Excitation Contribution : 4.8292 % ||T1||/||T2|| : 4.4393 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 | 113 | | 0.628105 | | 2 2 | 2 1 | 114 | | 0.257304 | | 3 3 | 1 1 | 128 | | 0.628105 | | 3 3 | 2 1 | 129 | | 0.257304 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049073 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.044528 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.049073 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.044528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043951 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.2666324649 7.2554384441 2 0.3105189818 8.4496513191 3 0.3167067829 8.6180299520 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.019568411877074 @@ 1 2 -106.975681894905563 @@ 1 3 -106.969494093812216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3524 % Double Excitation Contribution (+/-): 0.4904 % / 1.1572 % ||T1||/||T2|| : 7.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.853655 | | 1 1 | 2 4 | 86 | | -0.356194 | | 1 1 | 3 4 | 87 | | -0.227962 | | 1 1 | 4 4 | 88 | | 0.229810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.006292 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.006260 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010926 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | -0.005192 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009063 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | 0.006630 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | 0.007481 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006255 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009555 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.008952 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.012775 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.005288 | | 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | 0.008222 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | -0.006380 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.011509 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.016389 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021247 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.013270 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.016139 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.008550 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.017491 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.022553 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.006820 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.005579 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.006339 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008797 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.005644 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.006453 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.007309 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.009235 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.006223 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.005281 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.006887 | | 1 1 1 1 | 15 4 4 4 | 99 88 | (-) 4939 | 0.005882 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | -0.010134 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.009939 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.011913 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | -0.015007 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.018060 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.021099 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.025304 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.014204 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.017000 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.014720 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.017836 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.005162 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.007107 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018815 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.023001 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005590 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006317 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.005245 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007429 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.008244 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.010638 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.005261 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.006914 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.005894 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.007375 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007829 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.009705 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.005262 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005300 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006211 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.005636 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | 0.005477 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.005471 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.006624 | | 2 1 2 1 | 7 4 1 4 | 119 88 | (-) 7109 | -0.005213 | | 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005851 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | -0.010134 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.009939 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.011913 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | -0.015007 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.018060 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.021099 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.025304 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.014204 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.017000 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.014720 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.017836 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.005162 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.007107 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018815 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.023001 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005590 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006317 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.005245 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007429 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.008244 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.010638 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.005261 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.006914 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.005894 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.007375 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007829 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.009705 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.005262 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005300 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006211 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.005636 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | 0.005477 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.005471 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.006624 | | 3 1 3 1 | 7 4 1 4 | 134 88 | (-) 8999 | -0.005213 | | 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005851 | | 1 2 2 1 | 1 10 1 3 | 61 40 | (-) 12023 | 0.005156 | | 1 3 3 1 | 1 10 1 3 | 67 40 | (-) 16869 | 0.005156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.005134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.4941 % / 0.8722 % ||T1||/||T2|| : 8.4965 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 | 113 | | 0.553068 | | 2 2 | 2 1 | 114 | | 0.366478 | | 3 3 | 1 1 | 128 | | 0.553068 | | 3 3 | 2 1 | 129 | | 0.366478 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005823 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005527 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005484 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008735 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005536 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.005852 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.006443 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.007453 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.008284 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.009409 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010411 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006785 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007347 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.005661 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.006451 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006334 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007256 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.004910 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005344 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007376 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008749 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.005206 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008934 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010559 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006442 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007391 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005823 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005527 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005484 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008735 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005536 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.005852 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.006443 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.007453 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.008284 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.009409 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010411 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.006785 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007347 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.005661 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.006451 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006334 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007256 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.004910 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005344 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007376 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008749 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.005206 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008934 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010559 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006442 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007391 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007982 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018018 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011296 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013603 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005121 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019444 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009222 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006250 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.009157 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011898 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005611 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.013634 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.014403 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.006367 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.016056 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.014285 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.010048 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008791 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008996 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010295 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012447 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014763 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.014403 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.006367 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.013745 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.011616 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.007249 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.008795 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.004932 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006745 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007008 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007596 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008846 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.016056 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.014285 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011616 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.007249 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008324 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010048 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008791 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008795 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.004932 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.005100 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008996 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010295 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006745 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007008 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012447 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014763 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007596 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.008846 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.007982 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018018 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011296 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013603 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.005121 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019444 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009222 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006250 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.009157 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011898 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005611 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006438 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006990 | | 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | -0.004677 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006990 | | 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | 0.004677 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006438 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006990 | | 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | 0.004677 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006990 | | 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | 0.004677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.004676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5383 % Double Excitation Contribution (+/-): 0.3318 % / 1.1299 % ||T1||/||T2|| : 8.2105 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 | 113 | | -0.573887 | | 2 2 | 2 1 | 114 | | -0.355218 | | 3 3 | 1 1 | 128 | | 0.573887 | | 3 3 | 2 1 | 129 | | 0.355218 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006241 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005912 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005557 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009195 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005540 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.005814 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.006771 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.007541 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008889 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.009421 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.010961 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006163 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007373 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.005732 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006764 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.006471 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007602 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005318 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007551 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009134 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.005089 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009120 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011009 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006050 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007253 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006241 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005912 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005557 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009195 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005540 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.005814 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.006771 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.007541 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.008889 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.009421 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010961 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.006163 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007373 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.005732 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.006764 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006471 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007602 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005318 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007551 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009134 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.005089 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009120 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011009 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006050 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007253 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008704 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019216 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011983 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014242 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005380 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.020304 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009409 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006307 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.009060 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011654 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.004971 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.016267 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.006025 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.016986 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.013164 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.019216 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.007950 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.012145 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008982 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011303 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.012754 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.015675 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.006025 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.016986 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.015517 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006369 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013064 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.009858 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006009 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007787 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007084 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008973 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.013164 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019216 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006369 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013064 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.008771 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.005016 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007950 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.012145 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009858 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.005016 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.005466 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008982 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011303 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006009 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007787 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012754 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015675 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007084 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.008973 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.008704 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019216 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011983 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014242 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.005380 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020304 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009409 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006307 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.009060 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011654 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.004971 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006696 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007259 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007147 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006696 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007147 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.004836 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2577161486 7.0128131377 2 0.3329124364 9.0590082142 3 0.3394642874 9.2372931495 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.028484728096032 @@ 2 2 -106.953288440369903 @@ 2 3 -106.946736589352895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1737 % Double Excitation Contribution : 4.8263 % ||T1||/||T2|| : 4.4407 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 | 61 | | 0.853869 | | 1 2 | 2 1 | 62 | | -0.342955 | | 1 2 | 3 1 | 63 | | -0.216143 | | 1 2 | 4 1 | 64 | | 0.215137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.050314 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.045479 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.046489 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.064109 | | 1 1 2 1 | 25 8 1 4 | 85 92 | 8639 | -0.045002 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195114 Printed all double excitations greater than 0.043938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4261 % Double Excitation Contribution : 4.5739 % ||T1||/||T2|| : 4.5676 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 | 46 | | 0.810261 | | 2 1 | 2 4 | 47 | | 0.487466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.050060 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.044581 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.048482 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.044084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3562 % Double Excitation Contribution : 4.6438 % ||T1||/||T2|| : 4.5315 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 | 61 | | 0.281448 | | 1 2 | 2 1 | 62 | | 0.784557 | | 1 2 | 3 1 | 63 | | -0.401080 | | 1 2 | 4 1 | 64 | | -0.197158 | | 1 2 | 6 1 | 66 | | 0.213670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.061333 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058224 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.047227 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043099 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2550667261 6.9407186823 2 0.3305207093 8.9939260108 3 0.3357242906 9.1355226609 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.031134150662808 @@ 2 2 -106.955680167410605 @@ 2 3 -106.950476586108323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.3974 % / 1.1854 % ||T1||/||T2|| : 7.8853 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 | 61 | | 0.853698 | | 1 2 | 2 1 | 62 | | -0.367316 | | 1 2 | 3 1 | 63 | | -0.209087 | | 1 2 | 4 1 | 64 | | 0.239822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.025296 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.031304 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.029844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4428 % Double Excitation Contribution (+/-): 0.4363 % / 1.1209 % ||T1||/||T2|| : 7.9510 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 | 46 | | 0.809482 | | 2 1 | 2 4 | 47 | | 0.507363 | | 2 1 | 3 4 | 48 | | 0.200374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | 0.008670 | | 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.007011 | | 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009660 | | 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.006024 | | 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.006027 | | 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006069 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006108 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009259 | | 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.009394 | | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.016776 | | 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020523 | | 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006298 | | 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010153 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | -0.008402 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | 0.016031 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.018859 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.024335 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.011214 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.014925 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.013206 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.016130 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | 0.005634 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | -0.007248 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.018419 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.022105 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005301 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005835 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009777 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.011272 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | -0.014302 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | 0.016550 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.020613 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.024294 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.012668 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.014950 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.013137 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.016006 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | 0.005399 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | -0.007099 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018295 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.022038 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005203 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005836 | | 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | -0.005550 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.005425 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.006302 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.007226 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.007073 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.009083 | | 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.012826 | | 2 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | -0.007640 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.009680 | | 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.009802 | | 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.013390 | | 2 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005346 | | 2 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005728 | | 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | 0.009659 | | 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005405 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005972 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008214 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.010218 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.011929 | | 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | 0.007995 | | 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006252 | | 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | -0.005977 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.011376 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.015928 | | 1 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | 0.005216 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010066 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | -0.009496 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | 0.014461 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.006291 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.010545 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | -0.008982 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | 0.010932 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | 0.010481 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | -0.012706 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | -0.005960 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | 0.007030 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009261 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.010839 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | -0.012137 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | 0.014604 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.008937 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.010431 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | -0.008963 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | 0.010709 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | 0.010345 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | -0.012706 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.019663 | | 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.013002 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.014381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.004991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4763 % Double Excitation Contribution (+/-): 0.3784 % / 1.1454 % ||T1||/||T2|| : 8.0391 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 | 61 | | 0.321778 | | 1 2 | 2 1 | 62 | | 0.767294 | | 1 2 | 3 1 | 63 | | -0.408884 | | 1 2 | 4 1 | 64 | | -0.220053 | | 1 2 | 6 1 | 66 | | 0.243263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.027968 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2577161486 7.0128131377 2 0.3329124364 9.0590082142 3 0.3394642874 9.2372931495 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.028484728096018 @@ 3 2 -106.953288440369903 @@ 3 3 -106.946736589352895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1737 % Double Excitation Contribution : 4.8263 % ||T1||/||T2|| : 4.4407 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 | 67 | | 0.853869 | | 1 3 | 2 1 | 68 | | -0.342955 | | 1 3 | 3 1 | 69 | | -0.216143 | | 1 3 | 4 1 | 70 | | 0.215137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.046489 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.064109 | | 3 1 1 1 | 12 18 1 4 | 12 102 | 9506 | -0.045002 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060118 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.050314 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.045479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195114 Printed all double excitations greater than 0.043938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4261 % Double Excitation Contribution : 4.5739 % ||T1||/||T2|| : 4.5676 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 | 46 | | 0.810261 | | 3 1 | 2 4 | 47 | | 0.487466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.048482 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.044084 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.050060 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.044581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3562 % Double Excitation Contribution : 4.6438 % ||T1||/||T2|| : 4.5315 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 | 67 | | 0.281448 | | 1 3 | 2 1 | 68 | | 0.784557 | | 1 3 | 3 1 | 69 | | -0.401080 | | 1 3 | 4 1 | 70 | | -0.197158 | | 1 3 | 6 1 | 72 | | 0.213670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.047227 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044654 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.061333 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043099 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2550667261 6.9407186823 2 0.3305207093 8.9939260108 3 0.3357242906 9.1355226609 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.031134150662808 @@ 3 2 -106.955680167410605 @@ 3 3 -106.950476586108309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4172 % Double Excitation Contribution (+/-): 0.3974 % / 1.1854 % ||T1||/||T2|| : 7.8853 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 | 67 | | 0.853698 | | 1 3 | 2 1 | 68 | | -0.367316 | | 1 3 | 3 1 | 69 | | -0.209087 | | 1 3 | 4 1 | 70 | | 0.239822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.031304 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.029844 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.025296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4428 % Double Excitation Contribution (+/-): 0.4363 % / 1.1209 % ||T1||/||T2|| : 7.9510 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 | 46 | | 0.809482 | | 3 1 | 2 4 | 47 | | 0.507363 | | 3 1 | 3 4 | 48 | | 0.200374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | 0.008670 | | 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.007011 | | 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009659 | | 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.006027 | | 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.006024 | | 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006069 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006108 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009259 | | 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.009394 | | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.016776 | | 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020523 | | 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006298 | | 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.011272 | | 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | 0.016550 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.024294 | | 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.014950 | | 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.016006 | | 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | -0.007099 | | 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.022038 | | 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005836 | | 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010153 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | -0.008402 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | 0.016031 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.018859 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.024335 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.011214 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.014925 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.013206 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.016130 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | 0.005634 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | -0.007248 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018419 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.022105 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005301 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005835 | | 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | -0.005550 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.005425 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.006302 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.007226 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.007073 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.009083 | | 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.012826 | | 3 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | -0.007640 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.009680 | | 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.009802 | | 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.013390 | | 3 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005728 | | 3 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005346 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005972 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008214 | | 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | 0.007030 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010839 | | 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | 0.009660 | | 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005405 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.010218 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.011929 | | 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | 0.007995 | | 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006252 | | 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | -0.005977 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.011376 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.015928 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.019663 | | 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.013002 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.014381 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | 0.014604 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.010431 | | 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | 0.010709 | | 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | -0.012706 | | 1 1 3 1 | 14 15 1 3 | 80 71 | (-) 6660 | 0.005216 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010066 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | -0.009496 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | 0.014461 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.006291 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.010545 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | -0.008982 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | 0.010932 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | 0.010481 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | -0.012706 | | 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | 0.005960 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009261 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | 0.012137 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.008937 | | 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009777 | | 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | 0.014302 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.020613 | | 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.012668 | | 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | 0.008963 | | 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | -0.010345 | | 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.013137 | | 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | -0.005399 | | 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.018295 | | 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.004991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4763 % Double Excitation Contribution (+/-): 0.3784 % / 1.1454 % ||T1||/||T2|| : 8.0391 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 | 67 | | 0.321778 | | 1 3 | 2 1 | 68 | | 0.767294 | | 1 3 | 3 1 | 69 | | -0.408884 | | 1 3 | 4 1 | 70 | | -0.220053 | | 1 3 | 6 1 | 72 | | 0.243263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.027968 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.3202230228 8.7137117071 2 0.3215334008 8.7493689043 3 0.4016791129 10.9302446695 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.965977853905187 @@ 4 2 -106.964667475979894 @@ 4 3 -106.884521763863148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1441 % Double Excitation Contribution : 4.8559 % ||T1||/||T2|| : 4.4265 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 | 40 | | 0.577092 | | 2 3 | 2 1 | 41 | | 0.338911 | | 3 2 | 1 1 | 25 | | 0.577091 | | 3 2 | 2 1 | 26 | | 0.338910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013487 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013487 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014597 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014467 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014467 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014597 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012558 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.011898 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018484 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.021591 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030715 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.043808 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.027708 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.029121 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.010752 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040973 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009470 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.010537 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.008903 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.013876 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013173 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017374 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.020895 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.015411 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014673 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016941 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.013520 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.017816 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.021911 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.013557 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015201 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.009391 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018333 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.022042 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.029121 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.010752 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040973 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009470 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.013691 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.013173 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017374 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.020895 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.015411 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014673 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.016941 | | 4 1 1 1 | 6 27 2 4 | 12 111 | 14788 | -0.010803 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018716 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.025727 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.035751 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.022283 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.022591 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.008854 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031522 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010046 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.009604 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.013691 | | 3 1 2 1 | 3 15 1 3 | 27 71 | 12643 | -0.010803 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012558 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018716 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.025727 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.035751 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.022283 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.010537 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.014310 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.019653 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.025412 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.017900 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.018077 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.022463 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.013520 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.017816 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.021911 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.013557 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.015201 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.009391 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018333 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.022042 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.014310 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.019653 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.025412 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.017900 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.018076 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.022463 | | 2 1 3 1 | 3 15 1 3 | 42 71 | 12658 | -0.009657 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.011898 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018484 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.022591 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.008854 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031522 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021591 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.030715 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.043808 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.027708 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.008903 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.013876 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010046 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.009604 | | 2 1 3 1 | 12 26 1 4 | 51 110 | 14773 | -0.009657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195084 Printed all double excitations greater than 0.008814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3893 % Double Excitation Contribution : 4.6107 % ||T1||/||T2|| : 4.5485 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 | 40 | | -0.579055 | | 2 3 | 2 1 | 41 | | -0.337627 | | 3 2 | 1 1 | 25 | | 0.579052 | | 3 2 | 2 1 | 26 | | 0.337625 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.043117 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.043118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2774 % Double Excitation Contribution : 4.7226 % ||T1||/||T2|| : 4.4916 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 | 40 | | -0.365066 | | 2 3 | 2 1 | 41 | | 0.560086 | | 3 2 | 1 1 | 25 | | -0.365153 | | 3 2 | 2 1 | 26 | | 0.560220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013088 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013085 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.009103 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.009205 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014172 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014048 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.009203 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014045 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.009101 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014168 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.012066 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.013575 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.016550 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.027916 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.015663 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.017620 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.027373 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017942 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.013384 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.016389 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.021998 | | 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.009145 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013948 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.027387 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.033618 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.023497 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.022897 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.029822 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.011365 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.011158 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | -0.010047 | | 4 1 1 1 | 5 18 2 3 | 11 74 | 12789 | 0.009549 | | 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | -0.009622 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.011008 | | 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | 0.008886 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | -0.009476 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.012704 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.013046 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.009243 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.008824 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.012664 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013548 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.017616 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.027367 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012038 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.011749 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.022225 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.013945 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.027381 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.033610 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.023491 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.022892 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.029815 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.011635 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.012403 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.022552 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.011451 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.013057 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.021338 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.012784 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015593 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.017325 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.022230 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.011633 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.012400 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.022546 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.011448 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017938 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.017632 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.031631 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.041640 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028244 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.028967 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.009977 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039036 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.012708 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.013049 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.009245 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.008826 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.012667 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013551 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012041 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.011752 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.017637 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.031638 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.041650 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028250 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.028974 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.009979 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039046 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.012063 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.013054 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.021333 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.013572 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.016546 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.027909 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.015659 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.013381 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.016385 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.021992 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.012781 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.015589 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.017321 | | 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.009143 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.011005 | | 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | 0.008884 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | -0.009474 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.011364 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.011156 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | -0.010045 | | 2 2 3 2 | 11 1 1 1 | 50 113 | 14934 | 0.009546 | | 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | -0.009620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195220 Printed all double excitations greater than 0.008693 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.3167046713 8.6179724907 2 0.3210367541 8.7358544617 3 0.4002029269 10.8900756060 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.969496205476133 @@ 4 2 -106.965164122624060 @@ 4 3 -106.885997949827612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5383 % Double Excitation Contribution (+/-): 0.3319 % / 1.1299 % ||T1||/||T2|| : 8.2105 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 | 40 | | 0.573882 | | 2 3 | 2 1 | 41 | | 0.355220 | | 3 2 | 1 1 | 25 | | 0.573883 | | 3 2 | 2 1 | 26 | | 0.355220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006697 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006697 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007148 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007260 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007260 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007148 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006242 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005912 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005557 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009195 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009052 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.014203 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021271 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.013448 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014413 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.005322 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020356 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005540 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006163 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007373 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006977 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006370 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009958 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007384 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006010 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007503 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007084 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008841 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005813 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.006770 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007540 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008888 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009421 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010961 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005733 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.006765 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006471 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007602 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007551 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009134 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009119 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011009 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014413 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.005322 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020356 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006051 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007253 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.006024 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006977 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009958 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.007384 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007503 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008841 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.004873 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.004898 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007215 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006024 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.011487 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013164 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017158 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007950 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010680 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008981 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.011130 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012755 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015622 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005318 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.005089 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006051 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007253 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.004873 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.004898 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006242 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007215 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.011487 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017158 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.010680 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005540 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008543 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.012515 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.008780 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009344 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011786 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005813 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006770 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007540 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008888 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009421 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010961 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005733 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006765 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006471 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007602 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007551 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009134 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009119 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011009 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008543 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012515 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.008780 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009344 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011786 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005912 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005557 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009195 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011130 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015622 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009052 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.014203 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021271 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.013448 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006163 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.007373 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005318 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.005089 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013164 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006370 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008981 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006010 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.007950 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012755 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.004836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4590 % Double Excitation Contribution (+/-): 0.3451 % / 1.1959 % ||T1||/||T2|| : 7.9934 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 | 40 | | -0.586996 | | 2 3 | 2 1 | 41 | | -0.344085 | | 3 2 | 1 1 | 25 | | 0.586996 | | 3 2 | 2 1 | 26 | | 0.344085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006874 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006874 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007348 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007348 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007348 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007348 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006389 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006056 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005676 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009397 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010858 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015491 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022189 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014041 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014834 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.005467 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020895 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005349 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.005940 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007105 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007043 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006501 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009782 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007337 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006181 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007239 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007062 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008422 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.005930 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006903 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.007682 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.009078 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009598 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011165 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.005853 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006900 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006575 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007743 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007717 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009329 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009288 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011222 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014834 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.005467 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.020895 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005816 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006981 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006459 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.007043 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009782 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007337 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.007239 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008422 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.005225 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007510 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006459 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.011903 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013893 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017661 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.008380 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010957 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009421 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.011333 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013266 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015902 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005131 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005816 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006981 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005225 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006389 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.007510 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011903 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017661 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010957 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005349 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007086 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.009717 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012771 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008938 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.009202 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011496 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005930 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006903 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007682 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009078 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009598 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011165 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005853 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006900 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006575 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007743 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007717 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009329 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009288 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011222 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007086 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009717 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012771 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.008938 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009202 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011496 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006056 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005676 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009397 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011333 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.015902 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.010858 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015491 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022189 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.014041 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.005940 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007105 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005131 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013893 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006501 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.009421 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.006181 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008380 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.013266 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.004965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4419 % Double Excitation Contribution (+/-): 0.3837 % / 1.1745 % ||T1||/||T2|| : 7.9485 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 | 40 | | -0.389660 | | 2 3 | 2 1 | 41 | | 0.554047 | | 3 2 | 1 1 | 25 | | -0.389659 | | 3 2 | 2 1 | 26 | | 0.554045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006462 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006462 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006901 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007015 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007015 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006901 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006426 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.006168 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010552 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015015 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.008977 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009519 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.014574 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005357 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008881 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005472 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.006677 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006921 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008144 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009160 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010947 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009007 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010315 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.013075 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.016358 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006012 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010538 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008874 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.011115 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011888 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014720 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005533 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.005782 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.006715 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006092 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006956 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.005652 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.006718 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005924 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007220 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009519 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.014574 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005966 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005793 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009134 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011041 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013542 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009007 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010315 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.016359 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010538 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.011115 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014720 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013542 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008764 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011011 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012189 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.007337 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.006875 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.005851 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007134 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009449 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011372 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.005295 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.006353 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006593 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007746 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007021 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008595 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009134 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011041 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008764 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012189 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.006875 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005357 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008881 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010332 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013042 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.020361 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013040 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.014158 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019289 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.005782 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.006715 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006092 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006956 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.005652 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.006718 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005924 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007220 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005966 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005793 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010332 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013042 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.020361 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013040 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.014158 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019289 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006426 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007134 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.011372 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.006168 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010552 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015015 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.008977 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.005472 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.006677 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006921 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008144 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009160 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010947 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.005295 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.006353 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006593 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007746 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007021 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008595 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011011 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.013076 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.005851 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008874 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.007337 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006012 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.009449 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011888 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.004993 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2862008767357480 Iter. 1: Coupled cluster CC3 energy : -107.2953775276781840 Iter. 2: Coupled cluster CC3 energy : -107.2948023327656841 Iter. 3: Coupled cluster CC3 energy : -107.2949141976556007 Iter. 4: Coupled cluster CC3 energy : -107.2949814061548608 Iter. 5: Coupled cluster CC3 energy : -107.2949882304251332 Iter. 6: Coupled cluster CC3 energy : -107.2949820000723236 Iter. 7: Coupled cluster CC3 energy : -107.2949825112333713 Iter. 8: Coupled cluster CC3 energy : -107.2949830565675455 Iter. 9: Coupled cluster CC3 energy : -107.2949828849329208 Iter. 10: Coupled cluster CC3 energy : -107.2949829460034721 Iter. 11: Coupled cluster CC3 energy : -107.2949829489536597 CC3 energy converged to within 0.10D-07 is -107.294982948954 Final 2-norm of the CC vector function: 9.26851742D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9748603875 Total RSTAR energy: -107.2862008767 Total CC3 energy: -107.2949829490 +--------------------------------------------+ ! 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: 20710 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= 0.336899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2643034411 7.1920624850 2 0.3197498986 8.7008373412 3 0.3335455353 9.0762357120 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.030679507807491 @@ 1 2 -106.975233050378705 @@ 1 3 -106.961437413673238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0213 % Double Excitation Contribution : 8.9787 % ||T1||/||T2|| : 3.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.832816 | | 1 1 | 2 4 | 86 | | -0.330082 | | 1 1 | 3 4 | 87 | | -0.230872 | | 1 1 | 4 4 | 88 | | 0.202506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.061678 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.068911 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.085195 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.068911 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.085195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190810 Printed all double excitations greater than 0.059929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1992 % Double Excitation Contribution : 7.8008 % ||T1||/||T2|| : 3.4379 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 | 113 | | 0.566450 | | 2 2 | 2 1 | 114 | | 0.336121 | | 3 3 | 1 1 | 128 | | -0.566450 | | 3 3 | 2 1 | 129 | | -0.336121 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065303 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067885 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065303 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.067885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.055860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8301 % Double Excitation Contribution : 9.1699 % ||T1||/||T2|| : 3.1473 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 | 113 | | 0.609140 | | 2 2 | 2 1 | 114 | | 0.266949 | | 3 3 | 1 1 | 128 | | 0.609140 | | 3 3 | 2 1 | 129 | | 0.266949 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.066818 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070575 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.067086 | | 3 2 3 2 | 2 1 1 1 | 129 113 | 8369 | -0.060629 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.061597 | | 3 2 3 2 | 1 2 1 1 | 128 114 | 8242 | -0.060629 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.061597 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.066818 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.070575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.190610 Printed all double excitations greater than 0.060564 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= 0.333546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264315 7.192387 2 0.319755 8.700964 3 0.333557 9.076535 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.961426417299307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0341 % Double Excitation Contribution : 8.9659 % ||T1||/||T2|| : 3.1864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.832885 | | 1 1 | 2 4 | 86 | | -0.330097 | | 1 1 | 3 4 | 87 | | -0.230884 | | 1 1 | 4 4 | 88 | | 0.202506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.061637 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.068827 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.085115 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.068827 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.085115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2067 % Double Excitation Contribution : 7.7933 % ||T1||/||T2|| : 3.4397 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 | 113 | | 0.566492 | | 2 2 | 2 1 | 114 | | 0.336110 | | 3 3 | 1 1 | 128 | | -0.566492 | | 3 3 | 2 1 | 129 | | -0.336110 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065248 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067848 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065248 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.067848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.192049 Printed all double excitations greater than 0.055833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8425 % Double Excitation Contribution : 9.1575 % ||T1||/||T2|| : 3.1496 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 | 113 | | 0.609182 | | 2 2 | 2 1 | 114 | | 0.266970 | | 3 3 | 1 1 | 128 | | 0.609182 | | 3 3 | 2 1 | 129 | | 0.266970 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.066752 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070524 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.066999 | | 3 2 3 2 | 2 1 1 1 | 129 113 | 8369 | -0.060562 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.061544 | | 3 2 3 2 | 1 2 1 1 | 128 114 | 8242 | -0.060562 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.061544 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.066752 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.070524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.190623 Printed all double excitations greater than 0.060523 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= 0.319755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264346 7.193231 2 0.319756 8.701016 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.975226479203513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0868 % Double Excitation Contribution : 8.9132 % ||T1||/||T2|| : 3.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.833133 | | 1 1 | 2 4 | 86 | | -0.330193 | | 1 1 | 3 4 | 87 | | -0.230930 | | 1 1 | 4 4 | 88 | | 0.202561 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.061494 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.068430 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.084742 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.068430 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.084742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2374 % Double Excitation Contribution : 7.7626 % ||T1||/||T2|| : 3.4471 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 | 113 | | 0.566628 | | 2 2 | 2 1 | 114 | | 0.336112 | | 3 3 | 1 1 | 128 | | -0.566628 | | 3 3 | 2 1 | 129 | | -0.336112 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065017 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067678 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065017 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.067678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.192081 Printed all double excitations greater than 0.055723 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264501 7.197450 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264502 7.197457 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 -107.030481262765989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2847 % Double Excitation Contribution : 8.7153 % ||T1||/||T2|| : 3.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.833924 | | 1 1 | 2 4 | 86 | | -0.330850 | | 1 1 | 3 4 | 87 | | -0.230867 | | 1 1 | 4 4 | 88 | | 0.203033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.060932 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.066940 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.083347 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.066940 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.083347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191086 Printed all double excitations greater than 0.059043 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.316707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2628712089 7.1530894624 2 0.3118145510 8.4849055483 3 0.3170778747 8.6281278728 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.032111740081064 @@ 1 2 -106.983168397997403 @@ 1 3 -106.977905074259169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4324 % Double Excitation Contribution (+/-): 1.2687 % / 2.2989 % ||T1||/||T2|| : 5.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.848929 | | 1 1 | 2 4 | 86 | | -0.345108 | | 1 1 | 3 4 | 87 | | -0.235127 | | 1 1 | 4 4 | 88 | | 0.222459 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.038584 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.043190 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.038584 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.043190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5666 % Double Excitation Contribution (+/-): 1.0517 % / 1.3817 % ||T1||/||T2|| : 6.3321 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 | 113 | | 0.553124 | | 2 2 | 2 1 | 114 | | 0.363732 | | 3 3 | 1 1 | 128 | | 0.553124 | | 3 3 | 2 1 | 129 | | 0.363732 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007153 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006441 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009401 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.010619 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.011015 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006483 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007143 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.012290 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013072 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.006939 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006779 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014062 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014894 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009549 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009986 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007702 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008445 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008202 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009142 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006561 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008472 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009910 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009965 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011655 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.007153 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008100 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007153 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006441 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009401 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010619 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011015 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006483 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007143 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012290 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013072 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006939 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006779 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014062 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014894 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.009549 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009986 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007702 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008445 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008202 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009142 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006561 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008472 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009910 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009965 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011655 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.007153 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008100 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012737 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026234 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016159 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016274 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021474 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013086 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008535 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010842 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012967 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027423 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.027137 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.011390 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.026565 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022873 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016617 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.013793 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011587 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012939 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014100 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016671 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.027137 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.011390 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023927 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.017956 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011251 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.013419 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007314 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008390 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008698 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008286 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009827 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.026565 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022873 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.017956 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.011251 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010792 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006243 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016617 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013793 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.013419 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007314 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006243 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006772 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011587 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012939 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008390 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008698 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014100 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016671 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008286 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009827 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012737 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.026234 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.016159 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016274 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021474 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013086 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008535 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010842 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012967 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006832 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007471 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007471 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006832 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007471 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.006240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3919 % Double Excitation Contribution (+/-): 0.6202 % / 1.9879 % ||T1||/||T2|| : 6.1108 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 | 113 | | -0.571057 | | 2 2 | 2 1 | 114 | | -0.353313 | | 3 3 | 1 1 | 128 | | 0.571057 | | 3 3 | 2 1 | 129 | | 0.353313 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007640 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006886 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009864 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.010747 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.011534 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007156 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.012495 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.013967 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007100 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.014185 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.015635 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008875 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010069 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.007816 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.008835 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008375 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009561 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006570 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008644 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010320 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.010130 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012122 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006751 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008005 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007640 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006886 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009864 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010747 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011534 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007156 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012495 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013967 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007100 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014185 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015635 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008875 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.010069 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007816 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008835 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008375 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009561 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006570 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008644 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010320 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010130 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012122 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006751 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008005 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013770 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027837 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017072 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016998 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022352 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013392 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008641 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010807 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012785 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.030243 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.011463 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.029802 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.022248 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.029920 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.013180 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018896 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011647 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.014047 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.014562 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.017471 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.011463 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.029802 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025416 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010488 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.019220 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.006853 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.014344 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007749 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.009457 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008031 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009732 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.022248 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.029920 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.010488 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.019220 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.010905 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.006462 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013180 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.018896 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.006853 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.014344 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.006462 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.006975 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011647 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.014047 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007749 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.009457 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014562 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017471 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008031 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009732 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.013770 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027837 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017072 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016998 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022352 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013392 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008641 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010807 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012785 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007076 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007726 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007620 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007076 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007620 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.006460 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= 0.317078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262876 7.153211 2 0.311818 8.484991 3 0.317081 8.628215 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.977901884924989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4324 % Double Excitation Contribution (+/-): 1.2687 % / 2.2989 % ||T1||/||T2|| : 5.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.848929 | | 1 1 | 2 4 | 86 | | -0.345108 | | 1 1 | 3 4 | 87 | | -0.235127 | | 1 1 | 4 4 | 88 | | 0.222459 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.038584 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.043190 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.038584 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.043190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5666 % Double Excitation Contribution (+/-): 1.0517 % / 1.3817 % ||T1||/||T2|| : 6.3321 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 | 113 | | 0.553123 | | 2 2 | 2 1 | 114 | | 0.363732 | | 3 3 | 1 1 | 128 | | 0.553123 | | 3 3 | 2 1 | 129 | | 0.363732 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007153 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006441 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009401 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.010619 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.011016 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006483 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007143 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.012290 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013072 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.006939 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006779 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014062 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014894 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009549 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009986 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007702 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008445 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008202 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009142 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006561 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008472 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009910 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009965 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011655 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.007153 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008100 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007153 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006441 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009401 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010619 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011016 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006483 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007143 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012290 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013072 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006939 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006779 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014062 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014894 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.009549 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009986 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007702 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008445 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008202 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009142 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006561 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008472 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009910 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009965 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011655 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.007153 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008100 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012737 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026234 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016159 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016274 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021474 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013086 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008535 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010842 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012967 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027423 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.027137 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.011390 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.026565 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022873 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016617 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.013793 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011587 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012939 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014100 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016671 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.027137 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.011390 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023927 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.017956 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011251 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.013419 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007314 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008390 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008698 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008286 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009827 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.026565 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022873 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.017956 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.011251 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010792 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006243 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016617 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013793 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.013419 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007314 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006243 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006772 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011587 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012939 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008390 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008698 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014100 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016671 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008286 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009827 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012737 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.026234 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.016159 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016274 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021474 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013086 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008535 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010842 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012967 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006832 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007471 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007471 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006832 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007471 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.006240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3919 % Double Excitation Contribution (+/-): 0.6202 % / 1.9879 % ||T1||/||T2|| : 6.1108 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 | 113 | | -0.571057 | | 2 2 | 2 1 | 114 | | -0.353313 | | 3 3 | 1 1 | 128 | | 0.571057 | | 3 3 | 2 1 | 129 | | 0.353313 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007640 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006886 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009864 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.010747 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.011534 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007156 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.012495 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.013967 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007100 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.014185 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.015635 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008875 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010069 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.007816 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.008835 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008375 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009561 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006570 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008644 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010320 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.010130 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012122 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006751 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008005 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007640 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006886 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009864 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010747 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011534 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007156 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012495 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013967 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007100 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014185 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015635 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008875 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.010069 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007816 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008835 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008375 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009561 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006570 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008644 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010320 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010130 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012122 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006751 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008005 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013770 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027837 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017072 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016998 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022352 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013392 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008641 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010807 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012785 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.030243 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.011463 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.029802 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.022248 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.029920 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.013180 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018896 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011647 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.014047 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.014562 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.017471 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.011463 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.029802 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025416 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010488 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.019220 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.006853 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.014344 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007749 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.009457 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008031 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009732 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.022248 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.029920 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.010488 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.019220 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.010905 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.006462 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013180 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.018896 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.006853 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.014344 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.006462 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.006975 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011647 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.014047 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007749 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.009457 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014562 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017471 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008031 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009732 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.013770 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027837 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017072 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016998 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022352 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013392 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008641 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010807 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012785 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007076 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007726 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007620 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007076 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007620 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.006460 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= 0.311818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262892 7.153653 2 0.311814 8.484884 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.983169180585207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4410 % Double Excitation Contribution (+/-): 1.2652 % / 2.2938 % ||T1||/||T2|| : 5.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.848984 | | 1 1 | 2 4 | 86 | | -0.345099 | | 1 1 | 3 4 | 87 | | -0.235114 | | 1 1 | 4 4 | 88 | | 0.222472 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.038523 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.043125 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.038523 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.043125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5704 % Double Excitation Contribution (+/-): 1.0497 % / 1.3798 % ||T1||/||T2|| : 6.3371 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 | 113 | | 0.553147 | | 2 2 | 2 1 | 114 | | 0.363733 | | 3 3 | 1 1 | 128 | | 0.553147 | | 3 3 | 2 1 | 129 | | 0.363733 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007149 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006438 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009399 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.010603 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.010999 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006476 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007134 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.012274 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013056 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.006932 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006772 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014049 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014880 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009542 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009978 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007697 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008440 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008197 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009137 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006557 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008470 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009907 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009964 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011653 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.007152 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008098 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007149 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006438 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009399 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010603 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.010999 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006476 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007134 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012274 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013056 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006932 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006772 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014049 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014880 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.009542 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009978 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007697 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008440 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008197 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009137 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006557 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008470 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009907 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009964 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011653 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.007152 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008098 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012716 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026206 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016147 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016268 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021470 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013073 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008527 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010838 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012965 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027374 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.027096 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.011372 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.026534 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022843 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016599 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.013779 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011581 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012934 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014097 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016668 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.027096 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.011372 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023898 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.017941 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011238 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.013408 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007308 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008388 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008694 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008285 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009825 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.026534 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022843 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.017941 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.011238 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010789 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006241 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016599 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013779 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.013408 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007308 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006241 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006768 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011581 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012934 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008388 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008694 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014097 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016668 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008285 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009825 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012716 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.026206 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.016147 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016268 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021470 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013073 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008527 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010838 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012965 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006832 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007470 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007470 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006832 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007470 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.006235 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263002 7.156655 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263003 7.156689 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.031979454376000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5262 % Double Excitation Contribution (+/-): 1.2267 % / 2.2470 % ||T1||/||T2|| : 5.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.849276 | | 1 1 | 2 4 | 86 | | -0.345394 | | 1 1 | 3 4 | 87 | | -0.234991 | | 1 1 | 4 4 | 88 | | 0.222795 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.037858 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.042488 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.037858 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.042488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037276 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.339464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2556091324 6.9554783091 2 0.3304533376 8.9920927327 3 0.3391155161 9.2278026004 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.039373816560371 @@ 2 2 -106.964529611360334 @@ 2 3 -106.955867432846517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2663 % Double Excitation Contribution : 8.7337 % ||T1||/||T2|| : 3.2326 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 | 61 | | 0.835223 | | 1 2 | 2 1 | 62 | | -0.333601 | | 1 2 | 3 1 | 63 | | -0.217654 | | 1 2 | 4 1 | 64 | | 0.211399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066528 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.081642 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.074226 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.093625 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.062325 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6349 % Double Excitation Contribution : 8.3651 % ||T1||/||T2|| : 3.3098 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 | 46 | | 0.793666 | | 2 1 | 2 4 | 47 | | 0.480589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.063227 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.080709 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.061387 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9216 % Double Excitation Contribution : 8.0784 % ||T1||/||T2|| : 3.3732 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 | 61 | | 0.271270 | | 1 2 | 2 1 | 62 | | 0.770935 | | 1 2 | 3 1 | 63 | | -0.394553 | | 1 2 | 4 1 | 64 | | -0.201280 | | 1 2 | 6 1 | 66 | | 0.208590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | -0.061468 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.087047 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063148 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.073929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056845 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= 0.339116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255609 6.955473 2 0.330453 8.992087 3 0.339115 9.227789 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.955867947989162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2663 % Double Excitation Contribution : 8.7337 % ||T1||/||T2|| : 3.2326 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 | 61 | | 0.835222 | | 1 2 | 2 1 | 62 | | -0.333602 | | 1 2 | 3 1 | 63 | | -0.217654 | | 1 2 | 4 1 | 64 | | 0.211399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066528 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.081642 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.074226 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.093625 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.062325 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6360 % Double Excitation Contribution : 8.3640 % ||T1||/||T2|| : 3.3100 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 | 46 | | 0.793676 | | 2 1 | 2 4 | 47 | | 0.480588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.063221 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.080702 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.061382 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.191453 Printed all double excitations greater than 0.057841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9216 % Double Excitation Contribution : 8.0784 % ||T1||/||T2|| : 3.3732 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 | 61 | | 0.271270 | | 1 2 | 2 1 | 62 | | 0.770935 | | 1 2 | 3 1 | 63 | | -0.394554 | | 1 2 | 4 1 | 64 | | -0.201279 | | 1 2 | 6 1 | 66 | | 0.208590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | -0.061469 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.087047 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063148 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.073929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056845 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= 0.330453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255621 6.955811 2 0.330464 8.992395 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.964518519961487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2949 % Double Excitation Contribution : 8.7051 % ||T1||/||T2|| : 3.2384 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 | 61 | | 0.835349 | | 1 2 | 2 1 | 62 | | -0.333658 | | 1 2 | 3 1 | 63 | | -0.217718 | | 1 2 | 4 1 | 64 | | 0.211422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066308 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.081432 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.074033 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.093435 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.062216 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191097 Printed all double excitations greater than 0.059009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6622 % Double Excitation Contribution : 8.3378 % ||T1||/||T2|| : 3.3157 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 | 46 | | 0.793824 | | 2 1 | 2 4 | 47 | | 0.480617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.063029 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.080515 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.061183 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.191481 Printed all double excitations greater than 0.057750 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255719 6.958480 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.039263502117407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5169 % Double Excitation Contribution : 8.4831 % ||T1||/||T2|| : 3.2845 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 | 61 | | 0.836393 | | 1 2 | 2 1 | 62 | | -0.334096 | | 1 2 | 3 1 | 63 | | -0.217855 | | 1 2 | 4 1 | 64 | | 0.211653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.064555 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.079793 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.072562 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.091998 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.061376 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.335724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539246219 6.9096404467 2 0.3286873069 8.9440365925 3 0.3359063031 9.1404754720 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.041058327062004 @@ 2 2 -106.966295642070207 @@ 2 3 -106.959076645862822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9095 % Double Excitation Contribution (+/-): 0.8824 % / 2.2081 % ||T1||/||T2|| : 5.5998 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 | 61 | | 0.849493 | | 1 2 | 2 1 | 62 | | -0.358226 | | 1 2 | 3 1 | 63 | | -0.215215 | | 1 2 | 4 1 | 64 | | 0.234119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037165 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.041484 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.035920 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.046646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9117 % Double Excitation Contribution (+/-): 0.9813 % / 2.1069 % ||T1||/||T2|| : 5.6018 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 | 46 | | 0.804840 | | 2 1 | 2 4 | 47 | | 0.503785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040071 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036306 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1608 % Double Excitation Contribution (+/-): 0.7982 % / 2.0410 % ||T1||/||T2|| : 5.8499 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 | 61 | | 0.306490 | | 1 2 | 2 1 | 62 | | 0.767313 | | 1 2 | 3 1 | 63 | | -0.405255 | | 1 2 | 4 1 | 64 | | -0.224678 | | 1 2 | 6 1 | 66 | | 0.239305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.040714 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033700 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= 0.335906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253927 6.909692 2 0.328689 8.944088 3 0.335908 9.140523 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.959074898419999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9095 % Double Excitation Contribution (+/-): 0.8824 % / 2.2081 % ||T1||/||T2|| : 5.5998 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 | 61 | | 0.849493 | | 1 2 | 2 1 | 62 | | -0.358226 | | 1 2 | 3 1 | 63 | | -0.215214 | | 1 2 | 4 1 | 64 | | 0.234119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037165 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.041484 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.035920 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.046646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9117 % Double Excitation Contribution (+/-): 0.9813 % / 2.1069 % ||T1||/||T2|| : 5.6018 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 | 46 | | 0.804840 | | 2 1 | 2 4 | 47 | | 0.503785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040071 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036306 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1608 % Double Excitation Contribution (+/-): 0.7982 % / 2.0410 % ||T1||/||T2|| : 5.8499 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 | 61 | | 0.306491 | | 1 2 | 2 1 | 62 | | 0.767312 | | 1 2 | 3 1 | 63 | | -0.405255 | | 1 2 | 4 1 | 64 | | -0.224678 | | 1 2 | 6 1 | 66 | | 0.239305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.040714 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033700 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= 0.328689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253942 6.910111 2 0.328703 8.944467 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.966279815209091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9185 % Double Excitation Contribution (+/-): 0.8794 % / 2.2021 % ||T1||/||T2|| : 5.6082 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 | 61 | | 0.849543 | | 1 2 | 2 1 | 62 | | -0.358233 | | 1 2 | 3 1 | 63 | | -0.215234 | | 1 2 | 4 1 | 64 | | 0.234107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037086 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.041405 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.035838 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.046570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9205 % Double Excitation Contribution (+/-): 0.9781 % / 2.1013 % ||T1||/||T2|| : 5.6101 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 | 46 | | 0.804908 | | 2 1 | 2 4 | 47 | | 0.503787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.039994 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036229 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035097 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253990 6.911413 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.040993197701042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0105 % Double Excitation Contribution (+/-): 0.8471 % / 2.1424 % ||T1||/||T2|| : 5.6965 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 | 61 | | 0.849832 | | 1 2 | 2 1 | 62 | | -0.358592 | | 1 2 | 3 1 | 63 | | -0.215146 | | 1 2 | 4 1 | 64 | | 0.234427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.036178 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.040554 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.035049 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.045809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034580 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.339464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2556091324 6.9554783091 2 0.3304533376 8.9920927327 3 0.3391155161 9.2278026004 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.039373816560357 @@ 3 2 -106.964529611360319 @@ 3 3 -106.955867432846517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2663 % Double Excitation Contribution : 8.7337 % ||T1||/||T2|| : 3.2326 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 | 67 | | 0.835223 | | 1 3 | 2 1 | 68 | | -0.333601 | | 1 3 | 3 1 | 69 | | -0.217654 | | 1 3 | 4 1 | 70 | | 0.211399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.074226 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.093625 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.062325 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064786 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066528 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.081642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6349 % Double Excitation Contribution : 8.3651 % ||T1||/||T2|| : 3.3098 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 | 46 | | 0.793666 | | 3 1 | 2 4 | 47 | | 0.480589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.061387 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079400 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.063227 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.080709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9216 % Double Excitation Contribution : 8.0784 % ||T1||/||T2|| : 3.3732 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 | 67 | | 0.271270 | | 1 3 | 2 1 | 68 | | 0.770935 | | 1 3 | 3 1 | 69 | | -0.394553 | | 1 3 | 4 1 | 70 | | -0.201280 | | 1 3 | 6 1 | 72 | | 0.208590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.073929 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | -0.061468 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.087047 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056845 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= 0.339116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255609 6.955473 2 0.330453 8.992087 3 0.339115 9.227789 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.955867947989162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2663 % Double Excitation Contribution : 8.7337 % ||T1||/||T2|| : 3.2326 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 | 67 | | 0.835222 | | 1 3 | 2 1 | 68 | | -0.333602 | | 1 3 | 3 1 | 69 | | -0.217654 | | 1 3 | 4 1 | 70 | | 0.211399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.074226 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.093625 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.062325 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064786 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066528 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.081642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6360 % Double Excitation Contribution : 8.3640 % ||T1||/||T2|| : 3.3100 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 | 46 | | 0.793676 | | 3 1 | 2 4 | 47 | | 0.480588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.061382 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079393 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.063221 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.080702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.191453 Printed all double excitations greater than 0.057841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9216 % Double Excitation Contribution : 8.0784 % ||T1||/||T2|| : 3.3732 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 | 67 | | 0.271270 | | 1 3 | 2 1 | 68 | | 0.770935 | | 1 3 | 3 1 | 69 | | -0.394554 | | 1 3 | 4 1 | 70 | | -0.201279 | | 1 3 | 6 1 | 72 | | 0.208590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.073929 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | -0.061469 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.087047 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056845 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= 0.330453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255621 6.955811 2 0.330464 8.992395 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.964518519961487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2949 % Double Excitation Contribution : 8.7051 % ||T1||/||T2|| : 3.2384 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 | 67 | | 0.835349 | | 1 3 | 2 1 | 68 | | -0.333658 | | 1 3 | 3 1 | 69 | | -0.217718 | | 1 3 | 4 1 | 70 | | 0.211422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.074033 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.093435 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.062216 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064785 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066308 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.081432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191097 Printed all double excitations greater than 0.059009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6622 % Double Excitation Contribution : 8.3378 % ||T1||/||T2|| : 3.3157 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 | 46 | | 0.793824 | | 3 1 | 2 4 | 47 | | 0.480617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.061183 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079203 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.063029 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.080515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.191481 Printed all double excitations greater than 0.057750 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255719 6.958480 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.039263502117407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5169 % Double Excitation Contribution : 8.4831 % ||T1||/||T2|| : 3.2845 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 | 67 | | 0.836393 | | 1 3 | 2 1 | 68 | | -0.334096 | | 1 3 | 3 1 | 69 | | -0.217855 | | 1 3 | 4 1 | 70 | | 0.211653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.072562 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.091998 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.061376 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064727 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.064555 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.079793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.335724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539246219 6.9096404467 2 0.3286873069 8.9440365925 3 0.3359063031 9.1404754720 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.041058327062004 @@ 3 2 -106.966295642070207 @@ 3 3 -106.959076645862822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9095 % Double Excitation Contribution (+/-): 0.8824 % / 2.2081 % ||T1||/||T2|| : 5.5998 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 | 67 | | 0.849493 | | 1 3 | 2 1 | 68 | | -0.358226 | | 1 3 | 3 1 | 69 | | -0.215215 | | 1 3 | 4 1 | 70 | | 0.234119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.035920 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.046646 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.041484 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9117 % Double Excitation Contribution (+/-): 0.9813 % / 2.1069 % ||T1||/||T2|| : 5.6018 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 | 46 | | 0.804840 | | 3 1 | 2 4 | 47 | | 0.503785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040171 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040071 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.036306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1608 % Double Excitation Contribution (+/-): 0.7982 % / 2.0410 % ||T1||/||T2|| : 5.8499 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 | 67 | | 0.306490 | | 1 3 | 2 1 | 68 | | 0.767313 | | 1 3 | 3 1 | 69 | | -0.405255 | | 1 3 | 4 1 | 70 | | -0.224678 | | 1 3 | 6 1 | 72 | | 0.239305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036986 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.040714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033700 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= 0.335906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253927 6.909692 2 0.328689 8.944088 3 0.335908 9.140523 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.959074898419999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9095 % Double Excitation Contribution (+/-): 0.8824 % / 2.2081 % ||T1||/||T2|| : 5.5998 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 | 67 | | 0.849493 | | 1 3 | 2 1 | 68 | | -0.358226 | | 1 3 | 3 1 | 69 | | -0.215214 | | 1 3 | 4 1 | 70 | | 0.234119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.035920 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.046646 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.041484 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9117 % Double Excitation Contribution (+/-): 0.9813 % / 2.1069 % ||T1||/||T2|| : 5.6018 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 | 46 | | 0.804840 | | 3 1 | 2 4 | 47 | | 0.503785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040171 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040071 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.036306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1608 % Double Excitation Contribution (+/-): 0.7982 % / 2.0410 % ||T1||/||T2|| : 5.8499 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 | 67 | | 0.306491 | | 1 3 | 2 1 | 68 | | 0.767312 | | 1 3 | 3 1 | 69 | | -0.405255 | | 1 3 | 4 1 | 70 | | -0.224678 | | 1 3 | 6 1 | 72 | | 0.239305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036986 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.040714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033700 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= 0.328689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253942 6.910111 2 0.328703 8.944467 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.966279815209077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9185 % Double Excitation Contribution (+/-): 0.8794 % / 2.2021 % ||T1||/||T2|| : 5.6082 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 | 67 | | 0.849543 | | 1 3 | 2 1 | 68 | | -0.358233 | | 1 3 | 3 1 | 69 | | -0.215234 | | 1 3 | 4 1 | 70 | | 0.234107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.035838 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.046570 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.041405 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9205 % Double Excitation Contribution (+/-): 0.9781 % / 2.1013 % ||T1||/||T2|| : 5.6101 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 | 46 | | 0.804908 | | 3 1 | 2 4 | 47 | | 0.503787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040093 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.039994 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.036229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035097 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253990 6.911413 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.040993197701042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0105 % Double Excitation Contribution (+/-): 0.8471 % / 2.1424 % ||T1||/||T2|| : 5.6965 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 | 67 | | 0.849832 | | 1 3 | 2 1 | 68 | | -0.358592 | | 1 3 | 3 1 | 69 | | -0.215146 | | 1 3 | 4 1 | 70 | | 0.234427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.035049 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.045809 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.040554 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.036178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034580 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.401679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3197199521 8.7000224560 2 0.3211228761 8.7381979592 3 0.4007712934 10.9055416439 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.975262996861701 @@ 4 2 -106.973860072888797 @@ 4 3 -106.894211655594049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6513 % Double Excitation Contribution : 8.3487 % ||T1||/||T2|| : 3.3133 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 | 40 | | 0.564805 | | 2 3 | 2 1 | 41 | | 0.335057 | | 3 2 | 1 1 | 25 | | 0.564805 | | 3 2 | 2 1 | 26 | | 0.335056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062768 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.062768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.191469 Printed all double excitations greater than 0.057788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8613 % Double Excitation Contribution : 8.1387 % ||T1||/||T2|| : 3.3596 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 | 40 | | -0.567058 | | 2 3 | 2 1 | 41 | | -0.333351 | | 3 2 | 1 1 | 25 | | 0.567060 | | 3 2 | 2 1 | 26 | | 0.333353 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062439 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.062438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.191689 Printed all double excitations greater than 0.057057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6798 % Double Excitation Contribution : 8.3202 % ||T1||/||T2|| : 3.3195 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 | 40 | | -0.358389 | | 2 3 | 2 1 | 41 | | 0.548646 | | 3 2 | 1 1 | 25 | | -0.358472 | | 3 2 | 2 1 | 26 | | 0.548773 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.058923 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.058936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057690 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= 0.400771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319720 8.700010 2 0.321124 8.738226 3 0.400770 10.905513 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.894212711383503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6513 % Double Excitation Contribution : 8.3487 % ||T1||/||T2|| : 3.3133 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 | 40 | | 0.564806 | | 2 3 | 2 1 | 41 | | 0.335054 | | 3 2 | 1 1 | 25 | | 0.564806 | | 3 2 | 2 1 | 26 | | 0.335054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062768 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.062768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.191469 Printed all double excitations greater than 0.057788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8638 % Double Excitation Contribution : 8.1362 % ||T1||/||T2|| : 3.3602 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 | 40 | | -0.567078 | | 2 3 | 2 1 | 41 | | -0.333342 | | 3 2 | 1 1 | 25 | | 0.567079 | | 3 2 | 2 1 | 26 | | 0.333342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062428 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.062428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6798 % Double Excitation Contribution : 8.3202 % ||T1||/||T2|| : 3.3195 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 | 40 | | -0.358386 | | 2 3 | 2 1 | 41 | | 0.548648 | | 3 2 | 1 1 | 25 | | -0.358468 | | 3 2 | 2 1 | 26 | | 0.548775 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.058923 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.058936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057690 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= 0.321124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319758 8.701054 2 0.321150 8.738930 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.973833186206946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8564 % Double Excitation Contribution : 8.1436 % ||T1||/||T2|| : 3.3585 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 | 40 | | 0.565554 | | 2 3 | 2 1 | 41 | | 0.335282 | | 3 2 | 1 1 | 25 | | 0.565554 | | 3 2 | 2 1 | 26 | | 0.335282 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.061781 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.061781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.191684 Printed all double excitations greater than 0.057074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0720 % Double Excitation Contribution : 7.9280 % ||T1||/||T2|| : 3.4079 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 | 40 | | -0.567828 | | 2 3 | 2 1 | 41 | | -0.333557 | | 3 2 | 1 1 | 25 | | 0.567828 | | 3 2 | 2 1 | 26 | | 0.333557 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.061441 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.061441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191908 Printed all double excitations greater than 0.056313 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319757 8.701044 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.975225451796689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8595 % Double Excitation Contribution : 8.1405 % ||T1||/||T2|| : 3.3592 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 | 40 | | 0.565558 | | 2 3 | 2 1 | 41 | | 0.335290 | | 3 2 | 1 1 | 25 | | 0.565558 | | 3 2 | 2 1 | 26 | | 0.335290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.061762 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.061762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.191687 Printed all double excitations greater than 0.057063 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.400203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3170870369 8.6283771901 2 0.3208333932 8.7303207293 3 0.3996185175 10.8741730173 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.977895912017757 @@ 4 2 -106.974149555770396 @@ 4 3 -106.895364431447831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3128 % Double Excitation Contribution (+/-): 0.6403 % / 2.0469 % ||T1||/||T2|| : 6.0178 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 | 40 | | 0.570897 | | 2 3 | 2 1 | 41 | | 0.353119 | | 3 2 | 1 1 | 25 | | 0.570897 | | 3 2 | 2 1 | 26 | | 0.353119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007084 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007084 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007634 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007738 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007738 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007634 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007696 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006918 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009872 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016426 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023562 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031321 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019627 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017263 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022368 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007313 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007235 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009007 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010192 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007564 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012220 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010737 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015285 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006987 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010993 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007817 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009299 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008053 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009755 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011104 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011858 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012810 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014278 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014448 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015881 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007917 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008930 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008453 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009640 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008671 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010350 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010147 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012143 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.017263 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022368 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006763 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008019 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011876 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007564 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012220 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015285 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010993 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009299 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009755 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014882 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.011876 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021241 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022845 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027600 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013511 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017028 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011765 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014010 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014608 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017554 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006614 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006763 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008019 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007696 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014882 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021241 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027600 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017028 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009015 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013792 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017875 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012325 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.011090 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012803 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011104 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011858 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012810 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014278 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014448 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015881 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007917 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008930 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008453 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009640 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008671 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010350 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010147 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012143 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009015 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013792 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017875 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012325 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.011090 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012803 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006918 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009872 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.014010 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017554 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016426 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023562 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031321 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019627 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007313 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007235 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009007 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010192 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006614 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022845 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010737 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011765 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007817 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013511 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006987 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014608 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.006557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1889 % Double Excitation Contribution (+/-): 0.6756 % / 2.1355 % ||T1||/||T2|| : 5.8799 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 | 40 | | -0.582376 | | 2 3 | 2 1 | 41 | | -0.343525 | | 3 2 | 1 1 | 25 | | 0.582376 | | 3 2 | 2 1 | 26 | | 0.343525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007251 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007251 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007822 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007822 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007822 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007822 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007872 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007075 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010072 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017578 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024647 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032362 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020278 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017717 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022901 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007168 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007056 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008812 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009949 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007459 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012122 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010982 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015002 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007208 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010882 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008103 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009075 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008122 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009366 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011380 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.012132 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013111 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.014626 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.014765 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.016214 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008095 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009120 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008608 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009828 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008860 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010566 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010334 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012370 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017717 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022901 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007792 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012603 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007459 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.012122 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015002 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010882 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.009075 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009366 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015307 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012603 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021819 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023964 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028302 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014168 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017431 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012336 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014279 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015195 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017857 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007792 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007872 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015307 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021819 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.028302 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.017431 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.010287 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014410 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018000 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012364 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010966 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012550 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011380 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012132 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013111 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014626 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014765 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016214 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008095 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009120 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008608 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009828 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008860 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010566 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010334 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012370 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010287 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014410 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.018000 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012364 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010966 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012550 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007075 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010072 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.014279 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017857 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.017578 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024647 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.032362 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.020278 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007168 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007056 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008812 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009949 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.023964 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010982 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.012336 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.008103 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014168 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007208 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015195 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.006707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0198 % Double Excitation Contribution (+/-): 0.8353 % / 2.1450 % ||T1||/||T2|| : 5.7056 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 | 40 | | -0.383152 | | 2 3 | 2 1 | 41 | | 0.552135 | | 3 2 | 1 1 | 25 | | -0.383151 | | 3 2 | 2 1 | 26 | | 0.552133 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007362 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007482 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007482 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007362 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011648 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016836 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022406 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.013168 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011318 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015954 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009539 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.010150 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.011361 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011454 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.012811 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.013793 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.015581 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.015530 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019245 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.022446 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.025690 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009720 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.016491 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011487 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013894 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013552 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016441 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.007693 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007814 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007983 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010109 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011116 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009593 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010371 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007626 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007825 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011318 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.015954 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007307 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010198 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.012208 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027734 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.015530 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019245 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.025690 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.016491 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013894 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016441 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010731 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027734 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015828 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.019111 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020201 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.013403 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011345 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007694 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008978 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010744 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012794 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.007211 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.008290 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008556 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009759 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.008021 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009686 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010198 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.012208 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.010731 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015828 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.020201 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.011345 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009539 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016210 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021823 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.029401 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.018876 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016902 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021129 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007814 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.007983 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010109 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011116 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009593 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010371 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007626 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007825 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007307 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016210 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021823 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.029401 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.018876 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016902 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021129 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008978 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.012794 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011649 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016837 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022406 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.013168 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.010150 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.011361 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011455 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012811 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.013793 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.015581 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.007211 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.008290 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008556 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009759 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.008021 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009687 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.019111 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.022446 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007694 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011487 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013403 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009720 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.010744 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013552 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.007694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.006905 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= 0.399619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317082 8.628230 2 0.320828 8.730173 3 0.399613 10.874015 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.895370239388043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3128 % Double Excitation Contribution (+/-): 0.6403 % / 2.0469 % ||T1||/||T2|| : 6.0177 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 | 40 | | 0.570901 | | 2 3 | 2 1 | 41 | | 0.353114 | | 3 2 | 1 1 | 25 | | 0.570901 | | 3 2 | 2 1 | 26 | | 0.353114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007084 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007084 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007634 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007738 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007738 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007634 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007696 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006919 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009872 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016426 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023562 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031321 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019628 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017263 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022368 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007313 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007235 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009007 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010192 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007564 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012220 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010737 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015285 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006987 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010993 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007817 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009299 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008053 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009754 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011104 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011858 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012811 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014278 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014448 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015881 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007917 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008930 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008453 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009640 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008671 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010350 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010147 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012143 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.017263 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022368 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006763 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008019 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011876 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007564 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012220 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015285 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010993 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009299 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009754 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014882 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.011876 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021241 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022845 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027600 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013511 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017028 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011765 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014010 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014608 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017554 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006614 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006763 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008019 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007696 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014882 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021241 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027600 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017028 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009015 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013792 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017875 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012324 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.011090 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012803 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011104 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011858 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012811 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014278 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014448 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015881 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007917 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008930 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008453 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009640 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008671 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010350 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010147 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012143 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009015 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013792 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017875 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012324 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.011090 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012803 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006919 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009872 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.014010 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017554 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016426 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023562 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031321 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019628 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007313 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007235 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009007 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010192 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006614 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022845 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010737 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011765 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007817 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013511 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006987 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014608 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.006557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1889 % Double Excitation Contribution (+/-): 0.6756 % / 2.1355 % ||T1||/||T2|| : 5.8799 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 | 40 | | -0.582376 | | 2 3 | 2 1 | 41 | | -0.343525 | | 3 2 | 1 1 | 25 | | 0.582376 | | 3 2 | 2 1 | 26 | | 0.343525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007251 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007251 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007822 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007822 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007822 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007822 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007872 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007075 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010072 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017578 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024647 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032362 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020278 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017717 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022901 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007168 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007056 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008812 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009949 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007459 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012122 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010982 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015002 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007208 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010882 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008103 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009075 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008122 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009366 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011380 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.012132 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013111 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.014626 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.014765 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.016214 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008095 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009120 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008608 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009828 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008860 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010566 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010334 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012370 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017717 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022901 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007792 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012603 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007459 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.012122 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015002 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010882 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.009075 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009366 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015307 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012603 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021819 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023964 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028302 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014168 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017431 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012336 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014279 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015195 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017857 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007792 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007872 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015307 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021819 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.028302 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.017431 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.010287 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014410 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018000 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012364 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010966 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012550 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011380 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012132 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013111 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014626 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014765 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016214 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008095 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009120 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008608 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009828 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008860 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010566 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010334 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012370 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010287 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014410 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.018000 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012364 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010966 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012550 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007075 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010072 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.014279 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017857 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.017578 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024647 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.032362 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.020278 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007168 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007056 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008812 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009949 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.023964 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010982 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.012336 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.008103 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014168 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007208 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015195 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.006707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0198 % Double Excitation Contribution (+/-): 0.8353 % / 2.1450 % ||T1||/||T2|| : 5.7056 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 | 40 | | -0.383146 | | 2 3 | 2 1 | 41 | | 0.552139 | | 3 2 | 1 1 | 25 | | -0.383145 | | 3 2 | 2 1 | 26 | | 0.552137 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007362 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007482 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007482 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007362 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011648 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016836 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022406 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.013168 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011318 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015954 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009539 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.010150 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.011361 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011455 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.012811 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.013793 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.015581 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.015530 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019245 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.022446 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.025690 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009720 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.016491 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011487 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013894 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013552 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016441 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.007694 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007814 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007983 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010109 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011116 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009593 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010371 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007626 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007825 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011318 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.015954 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007307 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010198 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.012208 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027734 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.015530 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019245 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.025690 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.016491 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013894 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016441 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010731 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027734 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015828 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.019111 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020201 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.013403 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011345 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007694 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008978 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010744 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012794 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.007211 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.008290 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008556 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009759 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.008021 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009687 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010198 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.012208 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.010731 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015828 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.020201 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.011345 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009539 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016211 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021824 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.029401 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.018876 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016902 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021129 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007814 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.007983 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010109 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011116 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009593 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010371 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007626 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007825 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007307 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016211 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021823 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.029401 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.018876 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016902 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021129 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008978 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.012794 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011648 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016836 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022406 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.013168 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.010150 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.011361 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011455 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012811 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.013793 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.015581 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.007211 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.008290 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008556 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009759 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.008021 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009687 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.019111 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.022446 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007694 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011487 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013403 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009720 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.010744 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013552 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.007694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.006905 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= 0.320828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317082 8.628235 2 0.320848 8.730718 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.974134963322456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3882 % Double Excitation Contribution (+/-): 0.6213 % / 1.9905 % ||T1||/||T2|| : 6.1064 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 | 40 | | 0.571133 | | 2 3 | 2 1 | 41 | | 0.353211 | | 3 2 | 1 1 | 25 | | 0.571133 | | 3 2 | 2 1 | 26 | | 0.353211 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007078 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007078 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007622 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007728 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007728 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007622 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007644 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006888 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009866 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015955 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023015 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030800 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019319 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017160 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022322 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007160 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007104 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008878 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010071 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007283 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011916 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010499 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015006 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006859 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010823 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007751 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009232 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008030 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009730 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010766 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011552 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012515 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.013987 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014201 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015651 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007823 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008842 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008381 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009568 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008647 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010324 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010133 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012127 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.017160 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022322 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006749 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008004 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011489 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007283 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011916 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015006 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010823 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009232 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009730 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014343 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.011489 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020622 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022284 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027023 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013200 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016687 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011654 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013899 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014566 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017510 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006570 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006749 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008004 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007644 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014343 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.020622 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027023 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.016687 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008761 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013512 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017614 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012166 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.011028 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012777 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.010766 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011552 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012515 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013987 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014201 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015651 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007823 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008842 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008381 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009568 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008647 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010324 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010133 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012127 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008761 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013512 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017614 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012166 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.011028 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012777 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006888 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009866 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013899 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017510 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015955 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023015 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030800 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019319 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007160 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007104 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.008878 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010071 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006570 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022284 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010499 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011654 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007751 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013200 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006859 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014566 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.006464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2661 % Double Excitation Contribution (+/-): 0.6552 % / 2.0788 % ||T1||/||T2|| : 5.9647 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 | 40 | | -0.582763 | | 2 3 | 2 1 | 41 | | -0.343456 | | 3 2 | 1 1 | 25 | | 0.582763 | | 3 2 | 2 1 | 26 | | 0.343456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007247 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007247 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007811 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007811 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007811 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007811 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007822 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007048 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010072 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017157 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024115 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031839 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019967 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017612 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022863 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007011 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006920 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008679 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009824 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007192 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011841 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010734 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014733 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007080 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010720 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008030 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009005 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008093 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009343 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011031 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.011817 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012802 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.014325 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.014511 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.015978 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.007999 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009030 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008535 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009756 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008839 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010543 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010324 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012357 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017612 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022863 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007774 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012199 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007192 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011841 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014733 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010720 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.009005 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009343 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014766 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012199 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021200 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023384 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027725 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013845 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017087 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012221 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014167 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015156 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017820 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007774 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007822 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.014766 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021200 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.027725 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.017087 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.010107 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014160 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017741 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012210 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010901 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012522 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011031 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011817 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012802 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014325 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014511 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015978 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007999 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009030 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008535 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009756 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008839 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010543 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010324 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012357 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010107 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014160 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017741 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012210 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010901 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012522 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007048 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010072 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.014167 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017820 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.017157 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024115 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.031839 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.019967 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007011 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006920 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008679 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009824 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.023384 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010734 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.012221 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.008030 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013845 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007080 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015156 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.006614 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317078 8.628137 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.977904750536240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3912 % Double Excitation Contribution (+/-): 0.6204 % / 1.9884 % ||T1||/||T2|| : 6.1100 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 | 40 | | 0.571149 | | 2 3 | 2 1 | 41 | | 0.353210 | | 3 2 | 1 1 | 25 | | 0.571149 | | 3 2 | 2 1 | 26 | | 0.353210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007077 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007077 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007621 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007727 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007727 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007621 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007641 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006886 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009864 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015934 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022987 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030773 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019307 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017157 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022320 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007155 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007100 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008873 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010067 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007279 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011910 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010489 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015000 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006854 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010819 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007749 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009231 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008029 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009731 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010752 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011538 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012500 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.013971 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014189 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015639 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007818 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008837 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008375 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009562 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008645 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010321 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010131 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012124 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.017157 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022320 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006749 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008004 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011472 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007279 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011910 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015000 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010819 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009231 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009731 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014323 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.011472 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020600 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022258 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.026999 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013187 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016676 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011651 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013895 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014564 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017508 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006569 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006749 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008004 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007641 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014323 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.020600 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026999 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.016676 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008756 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013503 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017606 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012160 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.011029 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012778 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.010752 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011538 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012500 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013971 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014189 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015639 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007818 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008837 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008375 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009562 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008645 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010321 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010131 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012124 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008756 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013503 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017606 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012160 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.011029 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012778 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006886 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009864 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013895 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017508 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015934 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.022987 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030773 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019307 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007155 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007100 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.008873 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010067 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006569 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022258 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010489 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011651 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007749 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013187 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006854 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014564 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.006461 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9748603875 Total MP2 energy: -107.2861919523 Total CC2 energy: -107.2902732765 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2286088 | 6.22076 | 50173.842 | 92.20 | | ^1A1 | 2 | 0.2907598 | 7.91198 | 63814.391 | 92.70 | | ^1A1 | 3 | 0.2972442 | 8.08843 | 65237.557 | 91.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2277497 | 6.19739 | 49985.289 | 96.86 | | ^3A1 | 2 | 0.2852616 | 7.76236 | 62607.692 | 97.54 | | ^3A1 | 3 | 0.2891744 | 7.86884 | 63466.446 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2246314 | 6.11253 | 49300.889 | 92.19 | | ^1B1 | 2 | 0.2960511 | 8.05596 | 64975.703 | 92.31 | | ^1B1 | 3 | 0.3073692 | 8.36394 | 67459.749 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2240733 | 6.09734 | 49178.400 | 97.18 | | ^3B1 | 2 | 0.2949757 | 8.02670 | 64739.689 | 97.02 | | ^3B1 | 3 | 0.3049495 | 8.29810 | 66928.681 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2246314 | 6.11253 | 49300.889 | 92.19 | | ^1B2 | 2 | 0.2960511 | 8.05596 | 64975.703 | 92.31 | | ^1B2 | 3 | 0.3073692 | 8.36394 | 67459.749 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2240733 | 6.09734 | 49178.400 | 97.18 | | ^3B2 | 2 | 0.2949757 | 8.02670 | 64739.689 | 97.02 | | ^3B2 | 3 | 0.3049495 | 8.29810 | 66928.681 | 97.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2907595 | 7.91197 | 63814.332 | 92.32 | | ^1A2 | 2 | 0.2920178 | 7.94621 | 64090.494 | 92.58 | | ^1A2 | 3 | 0.3670487 | 9.98790 | 80557.884 | 92.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2891768 | 7.86890 | 63466.971 | 97.38 | | ^3A2 | 2 | 0.2917045 | 7.93768 | 64021.728 | 97.25 | | ^3A2 | 3 | 0.3660503 | 9.96074 | 80338.761 | 97.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0616644304 2 ^1A1 -106.9995135123 3 ^1A1 -106.9930290920 1 ^3A1 -107.0625235419 2 ^3A1 -107.0050116398 3 ^3A1 -107.0010988670 1 ^1B1 -107.0656418966 2 ^1B1 -106.9942221881 3 ^1B1 -106.9829040411 1 ^3B1 -107.0661999951 2 ^3B1 -106.9952975443 3 ^3B1 -106.9853237644 1 ^1B2 -107.0656418966 2 ^1B2 -106.9942221881 3 ^1B2 -106.9829040411 1 ^3B2 -107.0661999951 2 ^3B2 -106.9952975443 3 ^3B2 -106.9853237644 1 ^1A2 -106.9995137854 2 ^1A2 -106.9982554964 3 ^1A2 -106.9232245451 1 ^3A2 -107.0010964771 2 ^3A2 -106.9985688186 3 ^3A2 -106.9242229435 Total SCF energy: -106.9748603875 Total RSTAR energy: -107.2902732765 Total CCSD energy: -107.2862008767 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2686591 | 7.31059 | 58963.850 | 95.38 | | ^1A1 | 2 | 0.3202222 | 8.71369 | 70280.649 | 95.32 | | ^1A1 | 3 | 0.3368994 | 9.16750 | 73940.877 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2666325 | 7.25544 | 58519.061 | 98.35 | | ^3A1 | 2 | 0.3105190 | 8.44965 | 68151.038 | 98.63 | | ^3A1 | 3 | 0.3167068 | 8.61803 | 69509.104 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2577161 | 7.01281 | 56562.156 | 95.17 | | ^1B1 | 2 | 0.3329124 | 9.05901 | 73065.834 | 95.43 | | ^1B1 | 3 | 0.3394643 | 9.23729 | 74503.799 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2550667 | 6.94072 | 55980.675 | 98.42 | | ^3B1 | 2 | 0.3305207 | 8.99393 | 72540.910 | 98.44 | | ^3B1 | 3 | 0.3357243 | 9.13552 | 73682.964 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2577161 | 7.01281 | 56562.156 | 95.17 | | ^1B2 | 2 | 0.3329124 | 9.05901 | 73065.834 | 95.43 | | ^1B2 | 3 | 0.3394643 | 9.23729 | 74503.799 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2550667 | 6.94072 | 55980.675 | 98.42 | | ^3B2 | 2 | 0.3305207 | 8.99393 | 72540.910 | 98.44 | | ^3B2 | 3 | 0.3357243 | 9.13552 | 73682.964 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3202230 | 8.71371 | 70280.829 | 95.14 | | ^1A2 | 2 | 0.3215334 | 8.74937 | 70568.424 | 95.39 | | ^1A2 | 3 | 0.4016791 | 10.93024 | 88158.374 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3167047 | 8.61797 | 69508.640 | 98.54 | | ^3A2 | 2 | 0.3210368 | 8.73585 | 70459.423 | 98.46 | | ^3A2 | 3 | 0.4002029 | 10.89008 | 87834.389 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0175418070 2 ^1A1 -106.9659786768 3 ^1A1 -106.9493014494 1 ^3A1 -107.0195684119 2 ^3A1 -106.9756818949 3 ^3A1 -106.9694940938 1 ^1B1 -107.0284847281 2 ^1B1 -106.9532884404 3 ^1B1 -106.9467365894 1 ^3B1 -107.0311341507 2 ^3B1 -106.9556801674 3 ^3B1 -106.9504765861 1 ^1B2 -107.0284847281 2 ^1B2 -106.9532884404 3 ^1B2 -106.9467365894 1 ^3B2 -107.0311341507 2 ^3B2 -106.9556801674 3 ^3B2 -106.9504765861 1 ^1A2 -106.9659778539 2 ^1A2 -106.9646674760 3 ^1A2 -106.8845217639 1 ^3A2 -106.9694962055 2 ^3A2 -106.9651641226 3 ^3A2 -106.8859979498 Total SCF energy: -106.9748603875 Total RSTAR energy: -107.2862008767 Total CC3 energy: -107.2949829490 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2645017 | 7.19746 | 58051.410 | 91.28 | | ^1A1 | 2 | 0.3197565 | 8.70102 | 70178.433 | 92.24 | | ^1A1 | 3 | 0.3335565 | 9.07653 | 73207.196 | 90.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2630035 | 7.15669 | 57722.594 | 96.53 | | ^3A1 | 2 | 0.3118138 | 8.48488 | 68435.211 | 97.57 | | ^3A1 | 3 | 0.3170811 | 8.62821 | 69591.249 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2557194 | 6.95848 | 56123.931 | 91.52 | | ^1B1 | 2 | 0.3304644 | 8.99239 | 72528.558 | 91.66 | | ^1B1 | 3 | 0.3391150 | 9.22779 | 74427.139 | 91.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2539898 | 6.91141 | 55744.307 | 97.01 | | ^3B1 | 2 | 0.3287031 | 8.94447 | 72141.998 | 96.92 | | ^3B1 | 3 | 0.3359081 | 9.14052 | 73723.295 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2557194 | 6.95848 | 56123.931 | 91.52 | | ^1B2 | 2 | 0.3304644 | 8.99239 | 72528.558 | 91.66 | | ^1B2 | 3 | 0.3391150 | 9.22779 | 74427.139 | 91.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2539898 | 6.91141 | 55744.307 | 97.01 | | ^3B2 | 2 | 0.3287031 | 8.94447 | 72141.998 | 96.92 | | ^3B2 | 3 | 0.3359081 | 9.14052 | 73723.295 | 97.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3197575 | 8.70104 | 70178.658 | 91.86 | | ^1A2 | 2 | 0.3211498 | 8.73893 | 70484.225 | 92.07 | | ^1A2 | 3 | 0.4007702 | 10.90551 | 87958.899 | 91.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3170782 | 8.62814 | 69590.620 | 97.39 | | ^3A2 | 2 | 0.3208480 | 8.73072 | 70417.993 | 97.27 | | ^3A2 | 3 | 0.3996127 | 10.87401 | 87704.851 | 97.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0304812628 2 ^1A1 -106.9752264792 3 ^1A1 -106.9614264173 1 ^3A1 -107.0319794544 2 ^3A1 -106.9831691806 3 ^3A1 -106.9779018849 1 ^1B1 -107.0392635021 2 ^1B1 -106.9645185200 3 ^1B1 -106.9558679480 1 ^3B1 -107.0409931977 2 ^3B1 -106.9662798152 3 ^3B1 -106.9590748984 1 ^1B2 -107.0392635021 2 ^1B2 -106.9645185200 3 ^1B2 -106.9558679480 1 ^3B2 -107.0409931977 2 ^3B2 -106.9662798152 3 ^3B2 -106.9590748984 1 ^1A2 -106.9752254518 2 ^1A2 -106.9738331862 3 ^1A2 -106.8942127114 1 ^3A2 -106.9779047505 2 ^3A2 -106.9741349633 3 ^3A2 -106.8953702394 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15339.775 1582.185 Date and time (Linux) : Wed Oct 9 17:15:43 2019 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 15 minutes 42 seconds Total wall time used in DALTON: 26 minutes 22 seconds Date and time (Linux) : Wed Oct 9 17:15:43 2019 Host name : nazare040.cluster