************************************************************************ *************** 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 16:56:14 2019 Host name : nazare077.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 3.500 ******************************************************************* *********** 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 0.94393912 Isotope 1 3 : 0.00000000 0.00000000 -2.55606088 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 -2.5560608760 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.576459 0.000000 1.000000 0.000000 IC 17.576459 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28753.17 MHz ( 0.959103 cm-1) @ Nuclear repulsion energy : 7.714285714286 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 0.82726949 2.10270917 7.01388281 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 1.12 seconds Total CPU time used in HERMIT: 1.16 seconds Total wall time used in HERMIT: 0.24 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 -26.382997 -2.483467 -1.598781 -0.729630 -0.183903 -0.110422 Huckel EWMO eigenvalues for symmetry : 2 -0.734036 -0.125964 Huckel EWMO eigenvalues for symmetry : 3 -0.734036 -0.125964 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:56:14 2019 Host name : nazare077.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 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.859081574 1.72D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975336 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.935777218 9.83D-01 -7.67D-02 4 1 1 0 Virial theorem: -V/T = 2.018059 @ MULPOP Li 0.61; F -0.61; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.963556833 1.08D-01 -2.78D-02 4 1 1 0 Virial theorem: -V/T = 2.003356 @ MULPOP Li 0.65; F -0.65; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.964312061 2.12D-02 -7.55D-04 4 1 1 0 Virial theorem: -V/T = 2.001539 @ MULPOP Li 0.66; F -0.66; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.964363936 3.99D-03 -5.19D-05 4 1 1 0 Virial theorem: -V/T = 2.001710 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 6 -106.964367395 9.09D-04 -3.46D-06 4 1 1 0 Virial theorem: -V/T = 2.001719 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 7 -106.964367546 1.85D-04 -1.52D-07 4 1 1 0 Virial theorem: -V/T = 2.001718 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 8 -106.964367554 4.83D-05 -7.33D-09 4 1 1 0 Virial theorem: -V/T = 2.001719 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 9 -106.964367554 5.51D-06 -4.53D-10 4 1 1 0 Virial theorem: -V/T = 2.001719 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 10 -106.964367554 1.12D-06 -8.65D-12 4 1 1 0 Virial theorem: -V/T = 2.001719 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 11 -106.964367554 3.39D-07 -2.42D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.964367554107 3.39D-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 -26.08996914 -2.47618201 -1.34304368 -0.45927273 -0.01330394 0.06244731 0.09866819 0.17720505 0.22071015 0.31649730 0.36578941 0.48694254 0.70535914 0.73317223 0.76526878 0.91347238 0.99948216 1.27198830 1.37194594 1.77710119 2.49336177 2.84960838 3.94256807 4.44693186 2 B1 -0.44363061 0.03420581 0.11920586 0.26761905 0.35854860 0.70979377 0.73914135 0.87428428 0.93512630 1.22793406 2.69290619 4.29647320 7.58676474 7.58821071 9.16202177 9.37014571 3 B2 -0.44363061 0.03420581 0.11920586 0.26761905 0.35854860 0.70979377 0.73914135 0.87428428 0.93512630 1.22793406 2.69290619 4.29647320 7.58676474 7.58821071 9.16202177 9.37014571 4 A2 0.22071015 0.70535914 0.76526878 2.49336177 7.58899386 9.08619993 E(LUMO) : -0.01330394 au (symmetry 1) - E(HOMO) : -0.44363061 au (symmetry 2) ------------------------------------------ gap : 0.43032668 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.572 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.964367554107 @ Nuclear repulsion: 7.714285714286 @ Electronic energy: -114.678653268393 @ Final gradient norm: 0.000000339287 Date and time (Linux) : Wed Oct 9 16:56:14 2019 Host name : nazare077.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 -0.0001 1.0002 -0.0146 0.0000 0.0248 0.0090 0.0662 2 Li :s -0.0005 0.0043 0.0936 -0.4143 -0.3741 0.4496 0.8550 3 Li :s 0.0009 -0.0054 -0.0075 0.0315 0.3952 0.0662 1.2847 4 Li :s 0.0002 -0.0003 -0.0451 0.2399 -0.9172 -0.1948 -2.8640 5 Li :pz 0.0025 -0.0813 0.1007 -0.4205 0.3239 0.0140 -0.3561 6 Li :pz -0.0012 0.0410 -0.0395 0.2204 0.0051 -0.8802 -0.3673 7 Li :pz -0.0010 0.0318 -0.0397 0.1802 0.2335 1.3312 0.3070 8 Li :dxx -0.0001 0.0011 -0.0052 0.0170 -0.0192 -0.0213 -0.0689 9 Li :dyy -0.0001 0.0011 -0.0052 0.0170 -0.0192 -0.0213 -0.0689 10 Li :dzz 0.0006 -0.0050 0.0036 -0.0037 -0.0175 0.0059 -0.0601 11 Li :dxx -0.0001 -0.0006 -0.0046 0.0051 0.0585 0.0911 0.1968 12 Li :dyy -0.0001 -0.0006 -0.0046 0.0051 0.0585 0.0911 0.1968 13 Li :dzz 0.0002 0.0001 0.0005 0.0335 0.0201 -0.0776 0.4386 14 Li :fxxz -0.0000 0.0023 -0.0022 0.0022 0.0027 0.0303 0.0005 15 Li :fyyz -0.0000 0.0023 -0.0022 0.0022 0.0027 0.0303 0.0005 16 Li :fzzz 0.0002 0.0004 0.0010 0.0033 0.0004 0.0206 0.0249 17 F :s 0.9947 -0.0005 -0.0093 0.0036 0.0001 -0.0009 0.0023 18 F :s -0.0183 0.0064 0.9394 0.0687 0.0213 -0.0596 0.0422 19 F :s 0.0067 -0.0022 -0.0005 -0.0001 -0.0006 -0.0174 0.0234 20 F :s -0.0016 0.0185 0.0319 0.0059 0.0161 0.0982 -0.2001 21 F :pz -0.0006 -0.0046 -0.0115 0.9044 -0.0413 0.0084 0.0327 22 F :pz -0.0002 -0.0011 -0.0124 -0.0120 0.0017 0.0154 -0.0366 23 F :pz 0.0012 -0.0070 0.0013 0.0648 -0.0092 -0.0046 0.0542 27 F :dxx 0.0029 -0.0022 -0.0005 0.0024 -0.0010 -0.0123 0.0169 28 F :dyy 0.0029 -0.0022 -0.0005 0.0024 -0.0010 -0.0123 0.0169 29 F :dzz 0.0028 -0.0005 0.0023 -0.0070 0.0000 -0.0131 0.0194 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0539 0.0000 -0.0283 -0.1435 -0.1069 -0.0000 0.0711 2 Li :s 0.7680 0.0000 0.3814 0.0015 0.4822 -0.0000 0.6173 3 Li :s 0.6427 -0.0000 0.0110 -0.6178 0.0969 -0.0000 -0.4451 4 Li :s -1.5456 -0.0000 0.1239 1.8079 0.8396 0.0000 -0.0656 5 Li :pz -0.5815 0.0000 -1.3904 -2.4088 3.0174 0.0000 -0.5982 6 Li :pz 1.7727 0.0000 2.6828 1.8117 -2.9784 0.0000 -0.0137 7 Li :pz -0.6137 -0.0000 -0.1054 0.7343 -0.7296 -0.0000 0.3463 8 Li :dxx -0.0633 0.1141 0.1245 0.1368 0.2959 -0.6267 -0.1355 9 Li :dyy -0.0633 -0.1141 0.1245 0.1368 0.2959 0.6267 -0.1355 10 Li :dzz -0.0427 -0.0000 -0.1202 0.3436 0.0529 -0.0000 -0.1020 11 Li :dxx 0.3490 -0.5772 -0.3941 -0.4214 -0.5748 0.4085 0.0994 12 Li :dyy 0.3490 0.5772 -0.3941 -0.4214 -0.5748 -0.4085 0.0994 13 Li :dzz -0.2097 0.0000 0.5649 -0.9407 -0.2761 0.0000 -0.5160 14 Li :fxxz -0.0747 0.0267 -0.0811 -0.0966 0.1285 0.2589 0.3906 15 Li :fyyz -0.0747 -0.0267 -0.0811 -0.0966 0.1285 -0.2589 0.3906 16 Li :fzzz -0.0863 0.0000 -0.1333 -0.0945 0.2162 -0.0000 -0.4262 17 F :s -0.0017 -0.0000 -0.0144 0.0058 0.0083 0.0000 -0.0520 18 F :s -0.0703 -0.0000 -0.2306 0.1501 -0.0769 0.0000 -0.1413 19 F :s -0.0164 -0.0000 0.1271 -0.0777 0.0144 0.0000 -0.1269 20 F :s 0.1506 0.0000 -0.8884 0.6969 -0.4832 -0.0000 2.1723 21 F :pz 0.1446 0.0000 -0.0417 -0.0748 0.2869 -0.0000 0.2300 22 F :pz -0.0009 -0.0000 0.0573 0.0257 -0.1150 0.0000 0.1527 23 F :pz -0.0251 -0.0000 -0.2022 -0.0005 0.4036 0.0000 -0.7027 24 F :dxx -0.0016 -0.0005 0.0135 -0.0085 -0.0002 0.0010 -0.0056 25 F :dyy -0.0016 0.0005 0.0135 -0.0085 -0.0002 -0.0010 -0.0056 26 F :dzz -0.0011 0.0000 0.0115 -0.0053 0.0012 0.0000 -0.0077 27 F :dxx -0.0099 -0.0015 0.0943 -0.0556 0.0114 -0.0003 -0.1155 28 F :dyy -0.0099 0.0015 0.0943 -0.0556 0.0114 0.0003 -0.1155 29 F :dzz -0.0151 -0.0000 0.0998 -0.0687 0.0210 0.0000 -0.0925 30 F :fxxz -0.0004 0.0002 -0.0042 -0.0026 0.0090 0.0004 -0.0103 31 F :fyyz -0.0004 -0.0002 -0.0042 -0.0026 0.0090 -0.0004 -0.0103 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1599 -0.3345 0.3486 -0.3222 -3.7229 -0.3193 0.0000 2 Li :px 0.0271 0.4493 1.5158 -0.3573 4.1090 0.3328 -0.0000 3 Li :px 0.0625 -0.9960 -1.2651 0.3126 0.6586 0.0773 0.0000 4 Li :dxz -0.0118 -0.0254 0.0190 0.2460 0.1496 -1.2340 0.0000 5 Li :dxz -0.0462 0.1627 -0.3080 -1.1952 -0.0833 0.8611 -0.0000 6 Li :fxxx 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 -0.2041 7 Li :fxyy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 0.6124 8 Li :fxzz -0.0087 -0.0117 -0.0533 0.0479 -0.1887 0.3377 0.0000 9 F :px -0.9205 0.0713 -0.0869 0.2759 0.0378 0.0053 0.0000 10 F :px 0.0162 0.0024 0.0089 -0.1577 0.0172 -0.0114 -0.0000 11 F :px -0.0647 0.0021 -0.0127 0.2344 0.0059 -0.1118 0.0000 13 F :dxz 0.0079 -0.0003 -0.0039 0.0080 0.0043 0.0286 -0.0000 14 F :fxxx -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 -0.0001 15 F :fxyy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 0.0003 16 F :fxzz -0.0020 -0.0001 -0.0007 0.0114 -0.0018 0.0008 0.0000 Orbital 8 9 10 11 1 Li :px 2.3031 5.3643 -0.2974 0.3915 2 Li :px -0.6657 -1.4267 -0.1228 -0.2939 3 Li :px -1.0378 -2.4547 0.1753 -0.1223 4 Li :dxz 0.7262 -0.2923 -0.2424 0.4515 5 Li :dxz -0.1820 0.0121 -0.4469 -0.0435 6 Li :fxxx -0.2835 -0.3543 0.0559 -0.0246 7 Li :fxyy -0.2835 -0.3543 0.0559 -0.0246 8 Li :fxzz 0.4820 -0.6781 -0.3676 0.2875 9 F :px -0.2576 0.1211 -0.2292 0.2024 10 F :px -0.0761 0.0100 -1.5006 -0.0941 11 F :px -0.3192 0.2431 2.0651 -0.6071 12 F :dxz -0.0133 0.0077 0.0055 -0.0065 13 F :dxz 0.0104 -0.0158 0.0465 1.0754 14 F :fxxx 0.0066 -0.0016 0.1026 0.0117 15 F :fxyy 0.0066 -0.0016 0.1026 0.0117 16 F :fxzz 0.0053 0.0001 0.1027 0.0112 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1599 -0.3345 0.3486 -0.3222 -3.7229 -0.3193 0.0000 2 Li :py 0.0271 0.4493 1.5158 -0.3573 4.1090 0.3328 -0.0000 3 Li :py 0.0625 -0.9960 -1.2651 0.3126 0.6586 0.0773 0.0000 4 Li :dyz -0.0118 -0.0254 0.0190 0.2460 0.1496 -1.2340 0.0000 5 Li :dyz -0.0462 0.1627 -0.3080 -1.1952 -0.0833 0.8611 -0.0000 6 Li :fxxy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 0.6124 7 Li :fyyy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 -0.2041 8 Li :fyzz -0.0087 -0.0117 -0.0533 0.0479 -0.1887 0.3377 0.0000 9 F :py -0.9205 0.0713 -0.0869 0.2759 0.0378 0.0053 0.0000 10 F :py 0.0162 0.0024 0.0089 -0.1577 0.0172 -0.0114 -0.0000 11 F :py -0.0647 0.0021 -0.0127 0.2344 0.0059 -0.1118 -0.0000 13 F :dyz 0.0079 -0.0003 -0.0039 0.0080 0.0043 0.0286 -0.0000 14 F :fxxy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 0.0003 15 F :fyyy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 -0.0001 16 F :fyzz -0.0020 -0.0001 -0.0007 0.0114 -0.0018 0.0008 0.0000 Orbital 8 9 10 11 1 Li :py 2.3031 5.3643 -0.2974 0.3915 2 Li :py -0.6657 -1.4267 -0.1228 -0.2939 3 Li :py -1.0378 -2.4547 0.1753 -0.1223 4 Li :dyz 0.7262 -0.2923 -0.2424 0.4515 5 Li :dyz -0.1820 0.0121 -0.4469 -0.0435 6 Li :fxxy -0.2835 -0.3543 0.0559 -0.0246 7 Li :fyyy -0.2835 -0.3543 0.0559 -0.0246 8 Li :fyzz 0.4820 -0.6781 -0.3676 0.2875 9 F :py -0.2576 0.1211 -0.2292 0.2024 10 F :py -0.0761 0.0100 -1.5006 -0.0941 11 F :py -0.3192 0.2431 2.0651 -0.6071 12 F :dyz -0.0133 0.0077 0.0055 -0.0065 13 F :dyz 0.0104 -0.0158 0.0465 1.0754 14 F :fxxy 0.0066 -0.0016 0.1026 0.0117 15 F :fyyy 0.0066 -0.0016 0.1026 0.0117 16 F :fyzz 0.0053 0.0001 0.1027 0.0112 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2283 1.2535 0.7447 -0.0613 0.0243 0.0194 2 Li :dxy 1.1543 -0.8170 -0.4241 -0.0155 -0.0116 0.0084 3 Li :fxyz -0.0535 -0.5178 0.8507 -0.1712 0.0303 0.0589 4 F :dxy 0.0010 -0.0020 0.0042 -0.0125 -0.0142 1.1613 5 F :dxy 0.0031 0.0007 0.0193 1.0196 0.0027 -0.5873 6 F :fxyz -0.0004 -0.0007 -0.0004 -0.0011 1.0005 0.0146 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 16:56:14 2019 Host name : nazare077.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 : -107.2786650451392916 Iter. 1: Coupled cluster CC2 energy : -107.2784246086928164 Iter. 2: Coupled cluster CC2 energy : -107.2823608770376040 Iter. 3: Coupled cluster CC2 energy : -107.2840618745383949 Iter. 4: Coupled cluster CC2 energy : -107.2840389079079131 Iter. 5: Coupled cluster CC2 energy : -107.2839985501331341 Iter. 6: Coupled cluster CC2 energy : -107.2840704961163567 Iter. 7: Coupled cluster CC2 energy : -107.2840833919379833 Iter. 8: Coupled cluster CC2 energy : -107.2840801170436436 Iter. 9: Coupled cluster CC2 energy : -107.2840800427473908 Iter. 10: Coupled cluster CC2 energy : -107.2840795649133412 Iter. 11: Coupled cluster CC2 energy : -107.2840793117704550 Iter. 12: Coupled cluster CC2 energy : -107.2840793085718332 CC2 energy converged to within 0.10D-07 is -107.284079308572 Final 2-norm of the CC vector function: 6.31884582D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9643675541 Total MP2 energy: -107.2786650451 Total CC2 energy: -107.2840793086 +--------------------------------------------+ ! 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 0.1823233542 4.9612708408 2 0.2275683743 6.1924504668 3 0.2306894160 6.2773783327 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.101755954401966 @@ 1 2 -107.056510934284418 @@ 1 3 -107.053389892543478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0033 % Double Excitation Contribution : 8.9967 % ||T1||/||T2|| : 3.1804 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 | | 0.883167 | | 1 1 | 2 4 | 86 | | -0.299181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.088731 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.080000 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.066326 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.093593 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.064287 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.093593 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.064287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3727 % Double Excitation Contribution : 8.6273 % ||T1||/||T2|| : 3.2544 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 | | 0.600778 | | 2 2 | 2 1 | 114 | | -0.283958 | | 3 3 | 1 1 | 128 | | -0.600778 | | 3 3 | 2 1 | 129 | | 0.283958 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063701 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.078222 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.060395 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.060395 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063701 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191178 Printed all double excitations greater than 0.058744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0179 % Double Excitation Contribution : 9.9821 % ||T1||/||T2|| : 3.0030 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 | | 0.610298 | | 2 2 | 2 1 | 114 | | -0.262478 | | 3 3 | 1 1 | 128 | | 0.610298 | | 3 3 | 2 1 | 129 | | -0.262478 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063513 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.078090 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.082548 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.067020 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.067020 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.063513 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.078090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063189 -------------------------- 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 0.1809554611 4.9240485772 2 0.2244551468 6.1077352371 3 0.2270797615 6.1791546371 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.103123847460438 @@ 1 2 -107.059624161786715 @@ 1 3 -107.056999547047809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5946 % Double Excitation Contribution (+/-): 1.2242 % / 2.1812 % ||T1||/||T2|| : 5.3259 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 | | 0.899857 | | 1 1 | 2 4 | 86 | | -0.318456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.038995 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.039858 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.043863 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.047545 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.043863 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.047545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9284 % Double Excitation Contribution (+/-): 1.2845 % / 1.7872 % ||T1||/||T2|| : 5.6175 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 | | 0.606995 | | 2 2 | 2 1 | 114 | | -0.300545 | | 3 3 | 1 1 | 128 | | 0.606995 | | 3 3 | 2 1 | 129 | | -0.300545 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7868 % Double Excitation Contribution (+/-): 0.9757 % / 2.2375 % ||T1||/||T2|| : 5.4883 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 | | 0.615273 | | 2 2 | 2 1 | 114 | | -0.293933 | | 3 3 | 1 1 | 128 | | -0.615273 | | 3 3 | 2 1 | 129 | | 0.293933 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035851 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652101318 4.4955963724 2 0.2449898569 6.6665131231 3 0.2501934496 6.8081100841 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.118869176748930 @@ 2 2 -107.039089451693386 @@ 2 3 -107.033885858965320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7183 % Double Excitation Contribution : 9.2817 % ||T1||/||T2|| : 3.1263 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 | | 0.879576 | | 1 2 | 2 1 | 62 | | -0.302730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.073732 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.070423 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.093656 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.064506 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.070680 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069403 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.107512 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190492 Printed all double excitations greater than 0.060932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2222 % Double Excitation Contribution : 8.7778 % ||T1||/||T2|| : 3.2237 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 | | 0.842043 | | 2 1 | 2 4 | 47 | | -0.414062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063098 | | 2 1 1 1 | 2 14 2 3 | 17 70 | 6503 | -0.060737 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.091063 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.061932 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.089128 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.061855 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.079338 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.072341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3383 % Double Excitation Contribution : 8.6617 % ||T1||/||T2|| : 3.2473 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 | | 0.245517 | | 1 2 | 2 1 | 62 | | 0.758915 | | 1 2 | 3 1 | 63 | | -0.456014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.093999 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065748 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.079232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648928436 4.4869625194 2 0.2443658258 6.6495323727 3 0.2475775039 6.7369265808 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.119186465019624 @@ 2 2 -107.039713482805411 @@ 2 3 -107.036501804654591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5417 % Double Excitation Contribution (+/-): 1.1173 % / 2.3410 % ||T1||/||T2|| : 5.2836 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 | | 0.902194 | | 1 2 | 2 1 | 62 | | -0.320471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.037392 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.044238 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.047979 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.054343 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.037652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.037193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7595 % Double Excitation Contribution (+/-): 1.0574 % / 2.1832 % ||T1||/||T2|| : 5.4644 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 | | 0.848041 | | 2 1 | 2 4 | 47 | | -0.423802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.039819 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045114 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041318 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.044800 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.038422 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.036012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7594 % Double Excitation Contribution (+/-): 1.0604 % / 2.1802 % ||T1||/||T2|| : 5.4643 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 | | 0.259846 | | 1 2 | 2 1 | 62 | | 0.752602 | | 1 2 | 3 1 | 63 | | -0.463770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.043057 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036004 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652101318 4.4955963724 2 0.2449898569 6.6665131231 3 0.2501934496 6.8081100841 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.118869176748930 @@ 3 2 -107.039089451693386 @@ 3 3 -107.033885858965320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7183 % Double Excitation Contribution : 9.2817 % ||T1||/||T2|| : 3.1263 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 | | 0.879576 | | 1 3 | 2 1 | 68 | | -0.302730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.073732 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.070680 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069403 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.107512 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073394 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.070423 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.093656 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.064506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190492 Printed all double excitations greater than 0.060932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2222 % Double Excitation Contribution : 8.7778 % ||T1||/||T2|| : 3.2237 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 | | 0.842043 | | 3 1 | 2 4 | 47 | | -0.414062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063098 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.089128 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.061855 | | 3 1 1 1 | 2 14 3 3 | 32 70 | 6518 | -0.060737 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.091063 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.061932 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.079338 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.072341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3383 % Double Excitation Contribution : 8.6617 % ||T1||/||T2|| : 3.2473 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 | | 0.245517 | | 1 3 | 2 1 | 68 | | 0.758915 | | 1 3 | 3 1 | 69 | | -0.456014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.079232 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.093999 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648928436 4.4869625194 2 0.2443658258 6.6495323727 3 0.2475775039 6.7369265808 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.119186465019624 @@ 3 2 -107.039713482805411 @@ 3 3 -107.036501804654591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5417 % Double Excitation Contribution (+/-): 1.1173 % / 2.3410 % ||T1||/||T2|| : 5.2836 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 | | 0.902194 | | 1 3 | 2 1 | 68 | | -0.320471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.037392 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.054343 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.037652 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.047979 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.044238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.037193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7595 % Double Excitation Contribution (+/-): 1.0574 % / 2.1832 % ||T1||/||T2|| : 5.4644 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 | | 0.848041 | | 3 1 | 2 4 | 47 | | -0.423802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.044800 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.039819 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045114 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.038422 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.036012 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7594 % Double Excitation Contribution (+/-): 1.0604 % / 2.1802 % ||T1||/||T2|| : 5.4643 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 | | 0.259846 | | 1 3 | 2 1 | 68 | | 0.752602 | | 1 3 | 3 1 | 69 | | -0.463770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039074 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.043057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036004 ******************************************************************************* -------------------------- 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 0.2275679521 6.1924389777 2 0.2288759364 6.2280310409 3 0.3033138198 8.2535888862 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.056511356500778 @@ 4 2 -107.055203372203920 @@ 4 3 -106.980765488792613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8589 % Double Excitation Contribution : 9.1411 % ||T1||/||T2|| : 3.1527 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 | | 0.599189 | | 2 3 | 2 1 | 41 | | -0.283213 | | 3 2 | 1 1 | 25 | | 0.598981 | | 3 2 | 2 1 | 26 | | -0.283111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.073154 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.065047 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.065068 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1645 % Double Excitation Contribution : 8.8355 % ||T1||/||T2|| : 3.2122 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 | | -0.601641 | | 2 3 | 2 1 | 41 | | 0.280978 | | 3 2 | 1 1 | 25 | | 0.601920 | | 3 2 | 2 1 | 26 | | -0.281106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.072817 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.065172 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.065140 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.072781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.190960 Printed all double excitations greater than 0.059449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6574 % Double Excitation Contribution : 9.3426 % ||T1||/||T2|| : 3.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.293694 | | 2 3 | 2 1 | 41 | | 0.589594 | | 3 2 | 1 1 | 25 | | 0.293833 | | 3 2 | 2 1 | 26 | | 0.589869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.063469 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.063438 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.071358 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.071392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061131 ******************************************************************************* -------------------------- 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 0.2270810401 6.1791894282 2 0.2286545191 6.2220059719 3 0.3032588352 8.2520926808 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.056998268500664 @@ 4 2 -107.055424789423540 @@ 4 3 -106.980820473330226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7868 % Double Excitation Contribution (+/-): 0.9757 % / 2.2376 % ||T1||/||T2|| : 5.4883 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 | | 0.615325 | | 2 3 | 2 1 | 41 | | -0.293955 | | 3 2 | 1 1 | 25 | | 0.615233 | | 3 2 | 2 1 | 26 | | -0.293911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036949 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6496 % Double Excitation Contribution (+/-): 1.0017 % / 2.3487 % ||T1||/||T2|| : 5.3710 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 | | -0.619471 | | 2 3 | 2 1 | 41 | | 0.289148 | | 3 2 | 1 1 | 25 | | 0.619659 | | 3 2 | 2 1 | 26 | | -0.289232 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037738 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3885 % Double Excitation Contribution (+/-): 1.1812 % / 2.4302 % ||T1||/||T2|| : 5.1662 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 | | 0.306365 | | 2 3 | 2 1 | 41 | | 0.605569 | | 3 2 | 1 1 | 25 | | 0.306199 | | 3 2 | 2 1 | 26 | | 0.605217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012518 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013065 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020832 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008425 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014348 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008679 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.011343 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.011597 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.013121 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.022202 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.024833 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.021634 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.023635 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.021111 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018030 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.028319 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032132 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.013862 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.014801 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.020951 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.022309 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012885 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013300 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010508 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011008 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008444 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009110 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010387 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011238 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008429 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014354 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | -0.007763 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008803 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027925 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.021126 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018040 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032149 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.014811 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.022323 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010998 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027907 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011386 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018235 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018373 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011722 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012776 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.015696 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.016784 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.019198 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.020625 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011001 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011392 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018386 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008684 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.011350 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.023540 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020202 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036215 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.016879 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.025364 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.012877 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.013291 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010501 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011001 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008441 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009106 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010383 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011233 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | -0.007758 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008798 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.023525 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020189 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036196 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.016869 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.025348 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012782 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012522 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013070 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020846 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.011606 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.013132 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.022214 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.024846 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.021648 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.023650 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.015706 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.016795 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.019209 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.020637 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018246 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.028335 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.013871 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011727 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.020964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.007602 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 : -107.2840793085718332 Iter. 1: Coupled cluster CCSD energy : -107.2713547873516404 Iter. 2: Coupled cluster CCSD energy : -107.2749976330649417 Iter. 3: Coupled cluster CCSD energy : -107.2774315958183990 Iter. 4: Coupled cluster CCSD energy : -107.2771827958494697 Iter. 5: Coupled cluster CCSD energy : -107.2770341932642424 Iter. 6: Coupled cluster CCSD energy : -107.2769999353532455 Iter. 7: Coupled cluster CCSD energy : -107.2769851202508420 Iter. 8: Coupled cluster CCSD energy : -107.2769752279688049 Iter. 9: Coupled cluster CCSD energy : -107.2769769455956208 Iter. 10: Coupled cluster CCSD energy : -107.2769771433020480 Iter. 11: Coupled cluster CCSD energy : -107.2769776053800257 Iter. 12: Coupled cluster CCSD energy : -107.2769776673166717 Iter. 13: Coupled cluster CCSD energy : -107.2769775715319724 Iter. 14: Coupled cluster CCSD energy : -107.2769775029217385 Iter. 15: Coupled cluster CCSD energy : -107.2769774938330301 CCSD energy converged to within 0.10D-07 is -107.276977493833 Final 2-norm of the CC vector function: 2.61056388D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9643675541 Total RSTAR energy: -107.2840793086 Total CCSD energy: -107.2769774938 +--------------------------------------------+ ! 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 0.2236721345 6.0864283895 2 0.2647554359 7.2043618886 3 0.2791232197 7.5953291745 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.053305359313740 @@ 1 2 -107.012222057910876 @@ 1 3 -106.997854274084617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0343 % Double Excitation Contribution : 4.9657 % ||T1||/||T2|| : 4.3747 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 | | 0.879284 | | 1 1 | 2 4 | 86 | | -0.343451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.056773 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.062923 | | 1 1 1 1 | 10 1 4 4 | 94 85 | 4456 | 0.047398 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.062549 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.056589 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.050779 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.056589 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.050779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0431 % Double Excitation Contribution : 4.9569 % ||T1||/||T2|| : 4.3788 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 | | 0.586131 | | 2 2 | 2 1 | 114 | | -0.321216 | | 3 3 | 1 1 | 128 | | -0.586131 | | 3 3 | 2 1 | 129 | | 0.321216 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.054141 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.046043 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.054141 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | -0.046043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194980 Printed all double excitations greater than 0.044528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8915 % Double Excitation Contribution : 5.1085 % ||T1||/||T2|| : 4.3099 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 | | 0.618366 | | 2 2 | 2 1 | 114 | | -0.275218 | | 3 3 | 1 1 | 128 | | 0.618366 | | 3 3 | 2 1 | 129 | | -0.275218 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.053013 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.047831 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.053013 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.047831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194824 Printed all double excitations greater than 0.045204 -------------------------- 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 0.2189612143 5.9582377304 2 0.2578110420 7.0153953172 3 0.2623006658 7.1375641958 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.058016279495291 @@ 1 2 -107.019166451842622 @@ 1 3 -107.014676828027532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3484 % Double Excitation Contribution (+/-): 0.4709 % / 1.1807 % ||T1||/||T2|| : 7.7166 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 | | 0.872718 | | 1 1 | 2 4 | 86 | | -0.363460 | | 1 1 | 4 4 | 88 | | -0.227553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.029527 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.030869 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.028305 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.028305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4558 % Double Excitation Contribution (+/-): 0.5418 % / 1.0025 % ||T1||/||T2|| : 7.9848 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 | | 0.573895 | | 2 2 | 2 1 | 114 | | -0.335009 | | 3 3 | 1 1 | 128 | | 0.573895 | | 3 3 | 2 1 | 129 | | -0.335009 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005194 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006622 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005624 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008969 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005138 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.007455 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.005408 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.005254 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.012010 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.013528 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.007129 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008300 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.013303 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.015150 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008909 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009942 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010061 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011792 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005985 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006926 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012925 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.015678 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007532 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009060 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.005194 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006622 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005624 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008969 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005138 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.007455 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.005408 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.005254 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.012010 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.013528 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.007129 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.008300 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013303 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.015150 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008909 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009942 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010061 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011792 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005985 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006926 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012925 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.015678 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.007532 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009060 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005277 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019928 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013740 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005584 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022091 | | 2 2 2 2 | 11 1 1 1 | 123 113 | (-) 7616 | 0.004979 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009816 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008202 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012076 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006506 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.015988 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.012894 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.018326 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.015818 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009155 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010391 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014083 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016722 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.012894 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.010246 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011695 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007765 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006026 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.006285 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007636 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008977 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.018326 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.015818 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011695 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007765 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009824 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.009155 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010391 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006026 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.006285 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014083 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016722 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007636 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008977 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.005277 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019928 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013740 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.005584 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022091 | | 3 3 3 3 | 11 1 1 1 | 138 128 | (-) 9581 | 0.004979 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009816 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008202 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012076 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.006506 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006942 | | 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 | -0.006942 | | 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 : 0.9461 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.004971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3849 % Double Excitation Contribution (+/-): 0.3951 % / 1.2200 % ||T1||/||T2|| : 7.8048 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 | | 0.588904 | | 2 2 | 2 1 | 114 | | -0.331212 | | 3 3 | 1 1 | 128 | | -0.588904 | | 3 3 | 2 1 | 129 | | 0.331212 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005155 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006997 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005633 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009333 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005212 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.005959 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.011869 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.014125 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006618 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008458 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.013240 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.015765 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008403 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.010093 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010109 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.012224 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005688 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006980 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.013085 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016167 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007258 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009036 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.005155 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006997 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005633 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009333 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005212 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.005959 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.011869 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014125 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006618 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008458 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.013240 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015765 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008403 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010093 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.010109 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.012224 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | 0.005688 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.006980 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.013085 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.016167 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007258 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.009036 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005653 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020934 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014223 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005792 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022791 | | 2 2 2 2 | 11 1 1 1 | 123 113 | (-) 7616 | 0.005108 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010080 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008238 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012035 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005915 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.018817 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.015094 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014366 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021747 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008939 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011408 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014199 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017612 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.015094 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.011717 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006905 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013424 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.005420 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007117 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007261 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009283 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.014366 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.021747 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006905 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013424 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010733 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008939 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011408 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.005420 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007117 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.014199 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017612 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007261 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009283 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.005653 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020934 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014223 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.005792 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.022791 | | 3 3 3 3 | 11 1 1 1 | 138 128 | (-) 9581 | -0.005108 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.010080 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008238 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012035 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005915 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007139 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007671 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007571 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007139 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007571 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.005083 ******************************************************************************* -------------------------- 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 0.2064010203 5.6164574654 2 0.2817193862 7.6659744585 3 0.2882635936 7.8440514002 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.070576473506790 @@ 2 2 -106.995258107588370 @@ 2 3 -106.988713900195052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9158 % Double Excitation Contribution : 5.0842 % ||T1||/||T2|| : 4.3207 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 | | 0.876744 | | 1 2 | 2 1 | 62 | | -0.347445 | | 1 2 | 4 1 | 64 | | -0.202216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.049445 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.056949 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.051195 | | 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | -0.048515 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071903 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194850 Printed all double excitations greater than 0.045096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0314 % Double Excitation Contribution : 4.9686 % ||T1||/||T2|| : 4.3734 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 | | 0.820187 | | 2 1 | 2 4 | 47 | | -0.468921 | | 2 1 | 3 4 | 48 | | 0.210105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.057643 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.055021 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.048375 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.053109 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047838 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.048506 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.055563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0897 % Double Excitation Contribution : 4.9103 % ||T1||/||T2|| : 4.4006 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 | | 0.297541 | | 1 2 | 2 1 | 62 | | 0.715328 | | 1 2 | 3 1 | 63 | | -0.508035 | | 1 2 | 6 1 | 66 | | 0.200161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.059769 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.057948 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.045666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044318 ******************************************************************************* -------------------------- 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 0.2041897198 5.5562849162 2 0.2792969701 7.6000571614 3 0.2839674491 7.7271473596 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.072787774070491 @@ 2 2 -106.997680523756941 @@ 2 3 -106.993010044770500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3047 % Double Excitation Contribution (+/-): 0.4397 % / 1.2556 % ||T1||/||T2|| : 7.6148 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 | | 0.878018 | | 1 2 | 2 1 | 62 | | -0.370514 | | 1 2 | 4 1 | 64 | | -0.224072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.028671 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035305 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.033781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3804 % Double Excitation Contribution (+/-): 0.4100 % / 1.2096 % ||T1||/||T2|| : 7.7937 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 | | 0.805864 | | 2 1 | 2 4 | 47 | | -0.478524 | | 2 1 | 3 4 | 48 | | 0.225611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.028390 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.026156 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.026214 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.026969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.4156 % / 1.2080 % ||T1||/||T2|| : 7.7841 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 | | 0.324040 | | 1 2 | 2 1 | 62 | | 0.685673 | | 1 2 | 3 1 | 63 | | -0.507013 | | 1 2 | 6 1 | 66 | | 0.227917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.026646 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 ******************************************************************************* -------------------------- 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 0.2064010203 5.6164574654 2 0.2817193862 7.6659744585 3 0.2882635936 7.8440514002 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.070576473506790 @@ 3 2 -106.995258107588356 @@ 3 3 -106.988713900195052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9158 % Double Excitation Contribution : 5.0842 % ||T1||/||T2|| : 4.3207 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 | | 0.876744 | | 1 3 | 2 1 | 68 | | -0.347445 | | 1 3 | 4 1 | 70 | | -0.202216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071903 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067684 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.049445 | | 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | -0.048515 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.056949 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.051195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194850 Printed all double excitations greater than 0.045096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0314 % Double Excitation Contribution : 4.9686 % ||T1||/||T2|| : 4.3734 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 | | 0.820187 | | 3 1 | 2 4 | 47 | | -0.468921 | | 3 1 | 3 4 | 48 | | 0.210105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.057643 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.053109 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047838 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.055021 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.048375 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.048506 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.055563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0897 % Double Excitation Contribution : 4.9103 % ||T1||/||T2|| : 4.4006 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 | | 0.297541 | | 1 3 | 2 1 | 68 | | 0.715328 | | 1 3 | 3 1 | 69 | | -0.508035 | | 1 3 | 6 1 | 72 | | 0.200161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.045666 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.059769 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.057948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044318 ******************************************************************************* -------------------------- 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 0.2041897198 5.5562849162 2 0.2792969701 7.6000571614 3 0.2839674491 7.7271473596 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.072787774070491 @@ 3 2 -106.997680523756941 @@ 3 3 -106.993010044770500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3047 % Double Excitation Contribution (+/-): 0.4397 % / 1.2556 % ||T1||/||T2|| : 7.6148 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 | | 0.878018 | | 1 3 | 2 1 | 68 | | -0.370514 | | 1 3 | 4 1 | 70 | | -0.224072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035305 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.033781 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.028671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3804 % Double Excitation Contribution (+/-): 0.4100 % / 1.2096 % ||T1||/||T2|| : 7.7937 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 | | 0.805864 | | 3 1 | 2 4 | 47 | | -0.478524 | | 3 1 | 3 4 | 48 | | 0.225611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.028390 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.026214 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.026156 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.026969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.4156 % / 1.2080 % ||T1||/||T2|| : 7.7841 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 | | 0.324040 | | 1 3 | 2 1 | 68 | | 0.685673 | | 1 3 | 3 1 | 69 | | -0.507013 | | 1 3 | 6 1 | 72 | | 0.227917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.026646 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 ******************************************************************************* -------------------------- 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 0.2647553726 7.2043601646 2 0.2659384727 7.2365539555 3 0.3474947460 9.4558130432 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.012222121263363 @@ 4 2 -107.011039021181929 @@ 4 3 -106.929482747876435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8646 % Double Excitation Contribution : 5.1354 % ||T1||/||T2|| : 4.2980 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 | | 0.585571 | | 2 3 | 2 1 | 41 | | -0.320908 | | 3 2 | 1 1 | 25 | | 0.585582 | | 3 2 | 2 1 | 26 | | -0.320913 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.048206 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.045558 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.045557 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.048205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0816 % Double Excitation Contribution : 4.9184 % ||T1||/||T2|| : 4.3968 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 | | -0.587455 | | 2 3 | 2 1 | 41 | | 0.319970 | | 3 2 | 1 1 | 25 | | 0.587461 | | 3 2 | 2 1 | 26 | | -0.319973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047335 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.045509 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.045508 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0546 % Double Excitation Contribution : 4.9454 % ||T1||/||T2|| : 4.3841 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 | | 0.350344 | | 2 3 | 2 1 | 41 | | 0.572772 | | 3 2 | 1 1 | 25 | | 0.350376 | | 3 2 | 2 1 | 26 | | 0.572826 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.046577 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.046581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044477 ******************************************************************************* -------------------------- 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 0.2623003191 7.1375547601 2 0.2656015052 7.2273846051 3 0.3469599118 9.4412594649 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.014677174782975 @@ 4 2 -107.011375988618198 @@ 4 3 -106.930017582051804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3849 % Double Excitation Contribution (+/-): 0.3952 % / 1.2199 % ||T1||/||T2|| : 7.8049 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 | | 0.588924 | | 2 3 | 2 1 | 41 | | -0.331160 | | 3 2 | 1 1 | 25 | | 0.588922 | | 3 2 | 2 1 | 26 | | -0.331160 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007139 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007139 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007571 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007672 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007672 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007571 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005156 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006998 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005635 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009334 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010445 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011440 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023593 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014472 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.005786 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022885 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005210 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006617 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.008456 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008403 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010090 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005325 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006902 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010534 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005420 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006828 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007259 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009147 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.005961 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011870 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.014123 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.013243 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.015765 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.010110 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.012224 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.013087 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.016167 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014472 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.005786 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022885 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005325 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010534 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006828 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009147 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005935 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005951 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.005961 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008377 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009301 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014367 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019088 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008939 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011158 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014201 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017517 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005688 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006978 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007257 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009032 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005935 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005951 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.005156 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006998 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008377 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009301 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019088 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005210 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005339 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.006392 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012962 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008523 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012162 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.011870 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.014123 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013243 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015765 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010110 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.012224 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013087 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016167 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005339 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.006392 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012962 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008523 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012162 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005635 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009334 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011158 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017517 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010445 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.011440 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023593 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006617 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008456 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.008403 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010090 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005688 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006978 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007257 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009032 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014367 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006902 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008939 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005420 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014201 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.005083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3202 % Double Excitation Contribution (+/-): 0.4046 % / 1.2752 % ||T1||/||T2|| : 7.6507 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 | | -0.596883 | | 2 3 | 2 1 | 41 | | 0.325482 | | 3 2 | 1 1 | 25 | | 0.596888 | | 3 2 | 2 1 | 26 | | -0.325484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007257 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007257 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007705 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007705 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007705 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007705 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005224 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007098 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005700 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009448 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012372 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.012575 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024440 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014768 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.005893 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023265 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006466 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.008283 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008213 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009877 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005455 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007089 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010525 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005582 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006700 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007297 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008896 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.006034 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011985 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.014267 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013346 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015907 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.010202 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.012347 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.013216 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.016339 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014768 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.005893 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023265 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.005455 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010525 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006700 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008896 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.006492 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005517 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.006034 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008643 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009570 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014991 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019484 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009273 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011269 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014615 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017673 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005549 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006820 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007083 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008828 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.006493 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005517 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.005224 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007098 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.008643 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.009570 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.019484 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007164 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.007305 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013292 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008489 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012014 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.011985 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.014267 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013346 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015907 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010202 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.012347 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013216 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016340 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007164 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007305 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013292 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008489 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012014 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005699 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009448 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011269 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017673 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.012372 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.012575 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024440 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006466 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008283 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008213 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009877 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.005549 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.006820 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.007083 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008828 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014991 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.007089 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009273 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005582 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.014615 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.005184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2995 % Double Excitation Contribution (+/-): 0.4462 % / 1.2543 % ||T1||/||T2|| : 7.6030 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 | | 0.366081 | | 2 3 | 2 1 | 41 | | 0.574641 | | 3 2 | 1 1 | 25 | | 0.366219 | | 3 2 | 2 1 | 26 | | 0.574870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006973 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006970 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007414 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007470 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007467 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007411 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.005898 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006512 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.008075 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015109 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008702 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015018 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005537 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009180 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.005822 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.011389 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.013892 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.013064 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.015852 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.010030 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008494 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.014642 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.018618 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.008844 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.011102 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013716 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016990 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007332 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008201 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007280 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008555 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006277 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007523 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008314 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010217 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008698 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015012 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006815 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012917 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.010026 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.008491 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.018611 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.011097 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016983 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012922 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.006817 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011456 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012175 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.005321 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.006472 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009684 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011673 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009907 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.012034 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012887 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.015968 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.006815 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012171 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005534 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009176 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011638 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.010687 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.023002 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.014256 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.005621 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022201 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007335 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008204 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007283 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008558 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006280 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007525 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008317 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010221 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006818 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011642 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010692 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.023011 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.014262 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.005623 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022210 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.005896 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.006470 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011668 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006509 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.008072 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015104 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.005820 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.011384 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.013887 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.013058 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.015846 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009903 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.012029 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012881 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.015962 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011452 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.014636 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.005319 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.008840 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009680 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.005216 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 : -107.2769774938330301 Iter. 1: Coupled cluster CC3 energy : -107.2871420630967947 Iter. 2: Coupled cluster CC3 energy : -107.2864000287596440 Iter. 3: Coupled cluster CC3 energy : -107.2865552038440740 Iter. 4: Coupled cluster CC3 energy : -107.2866660441112856 Iter. 5: Coupled cluster CC3 energy : -107.2866899671567751 Iter. 6: Coupled cluster CC3 energy : -107.2866777684547941 Iter. 7: Coupled cluster CC3 energy : -107.2866781469657695 Iter. 8: Coupled cluster CC3 energy : -107.2866797609114542 Iter. 9: Coupled cluster CC3 energy : -107.2866793634801326 Iter. 10: Coupled cluster CC3 energy : -107.2866795218188400 Iter. 11: Coupled cluster CC3 energy : -107.2866795662340138 Iter. 12: Coupled cluster CC3 energy : -107.2866795172613763 Iter. 13: Coupled cluster CC3 energy : -107.2866795170996994 CC3 energy converged to within 0.10D-07 is -107.286679517100 Final 2-norm of the CC vector function: 2.96942387D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9643675541 Total RSTAR energy: -107.2769774938 Total CC3 energy: -107.2866795171 +--------------------------------------------+ ! 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= 0.279123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2177033859 5.9240104776 2 0.2614852270 7.1153749777 3 0.2709345833 7.3725050419 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.068976131197076 @@ 1 2 -107.025194290076996 @@ 1 3 -107.015744933801997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5996 % Double Excitation Contribution : 10.4004 % ||T1||/||T2|| : 2.9351 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 | | 0.856292 | | 1 1 | 2 4 | 86 | | -0.328900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.095641 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.089054 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.067068 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.102487 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.102487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.189314 Printed all double excitations greater than 0.064499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5895 % Double Excitation Contribution : 9.4105 % ||T1||/||T2|| : 3.1026 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 | | 0.569749 | | 2 2 | 2 1 | 114 | | -0.318725 | | 3 3 | 1 1 | 128 | | -0.569749 | | 3 3 | 2 1 | 129 | | 0.318725 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065182 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082392 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065182 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.082392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.190357 Printed all double excitations greater than 0.061353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5236 % Double Excitation Contribution : 11.4764 % ||T1||/||T2|| : 2.7773 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 | | 0.589004 | | 2 2 | 2 1 | 114 | | -0.285555 | | 3 3 | 1 1 | 128 | | 0.589004 | | 3 3 | 2 1 | 129 | | -0.285555 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.083432 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.085568 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.074499 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.074499 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.083432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.188174 Printed all double excitations greater than 0.067754 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= 0.270935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217748 5.925238 2 0.261508 7.115983 3 0.270998 7.374225 Converged root to diff. -0.000063 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.015681727989346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6479 % Double Excitation Contribution : 10.3521 % ||T1||/||T2|| : 2.9428 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 | | 0.856530 | | 1 1 | 2 4 | 86 | | -0.328968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.095354 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.088906 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.067073 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.102156 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.102156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.189365 Printed all double excitations greater than 0.064350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6227 % Double Excitation Contribution : 9.3773 % ||T1||/||T2|| : 3.1087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.569855 | | 2 2 | 2 1 | 114 | | -0.318784 | | 3 3 | 1 1 | 128 | | -0.569855 | | 3 3 | 2 1 | 129 | | 0.318784 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064979 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082211 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064979 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.082211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.190392 Printed all double excitations greater than 0.061245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5813 % Double Excitation Contribution : 11.4187 % ||T1||/||T2|| : 2.7852 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 | | 0.589199 | | 2 2 | 2 1 | 114 | | -0.285627 | | 3 3 | 1 1 | 128 | | 0.589199 | | 3 3 | 2 1 | 129 | | -0.285627 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.083222 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.085145 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.074256 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.074256 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.083222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.188235 Printed all double excitations greater than 0.067583 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= 0.261508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217803 5.926716 2 0.261537 7.116773 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.025142910528743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7020 % Double Excitation Contribution : 10.2980 % ||T1||/||T2|| : 2.9514 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 | | 0.856801 | | 1 1 | 2 4 | 86 | | -0.329064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.095031 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.088741 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.067080 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.101781 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.101781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.189422 Printed all double excitations greater than 0.064181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6603 % Double Excitation Contribution : 9.3397 % ||T1||/||T2|| : 3.1156 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 | | 0.569978 | | 2 2 | 2 1 | 114 | | -0.318842 | | 3 3 | 1 1 | 128 | | -0.569978 | | 3 3 | 2 1 | 129 | | 0.318842 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064749 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082011 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064749 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.082011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.190431 Printed all double excitations greater than 0.061122 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218046 5.933342 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218046 5.933329 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 -107.068633672897462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9400 % Double Excitation Contribution : 10.0600 % ||T1||/||T2|| : 2.9900 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 | | 0.857730 | | 1 1 | 2 4 | 86 | | -0.329893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.093604 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.087989 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.067094 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.100088 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.100088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.189673 Printed all double excitations greater than 0.063435 -------------------------- 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= 0.262301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2148680979 5.8468583667 2 0.2564095223 6.9772580263 3 0.2600379811 7.0759934122 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.071811419188862 @@ 1 2 -107.030269994802865 @@ 1 3 -107.026641536024414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1646 % Double Excitation Contribution (+/-): 1.3704 % / 2.4651 % ||T1||/||T2|| : 5.0073 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 | | 0.870458 | | 1 1 | 2 4 | 86 | | -0.352299 | | 1 1 | 4 4 | 88 | | -0.217253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.042643 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.047573 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051504 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.047573 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7639 % Double Excitation Contribution (+/-): 1.4230 % / 1.8130 % ||T1||/||T2|| : 5.4683 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 | | 0.571344 | | 2 2 | 2 1 | 114 | | -0.335713 | | 3 3 | 1 1 | 128 | | 0.571344 | | 3 3 | 2 1 | 129 | | -0.335713 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6201 % Double Excitation Contribution (+/-): 0.8956 % / 2.4843 % ||T1||/||T2|| : 5.3467 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 | | 0.583029 | | 2 2 | 2 1 | 114 | | -0.331537 | | 3 3 | 1 1 | 128 | | -0.583029 | | 3 3 | 2 1 | 129 | | 0.331537 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.040205 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.037497 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.037497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036769 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= 0.260038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214882 5.847224 2 0.256425 6.977670 3 0.260049 7.076297 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.026630372097301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1700 % Double Excitation Contribution (+/-): 1.3681 % / 2.4619 % ||T1||/||T2|| : 5.0109 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 | | 0.870493 | | 1 1 | 2 4 | 86 | | -0.352286 | | 1 1 | 4 4 | 88 | | -0.217268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.042619 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.047531 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051461 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.047531 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7680 % Double Excitation Contribution (+/-): 1.4209 % / 1.8111 % ||T1||/||T2|| : 5.4718 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 | | 0.571384 | | 2 2 | 2 1 | 114 | | -0.335678 | | 3 3 | 1 1 | 128 | | 0.571384 | | 3 3 | 2 1 | 129 | | -0.335678 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6239 % Double Excitation Contribution (+/-): 0.8945 % / 2.4816 % ||T1||/||T2|| : 5.3498 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 | | 0.583041 | | 2 2 | 2 1 | 114 | | -0.331548 | | 3 3 | 1 1 | 128 | | -0.583041 | | 3 3 | 2 1 | 129 | | 0.331548 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.040158 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.037471 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.037471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 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= 0.256425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214902 5.847772 2 0.256429 6.977802 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.030250022157276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1790 % Double Excitation Contribution (+/-): 1.3641 % / 2.4568 % ||T1||/||T2|| : 5.0171 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 | | 0.870537 | | 1 1 | 2 4 | 86 | | -0.352287 | | 1 1 | 4 4 | 88 | | -0.217277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.042586 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.047454 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051386 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.047454 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7738 % Double Excitation Contribution (+/-): 1.4177 % / 1.8085 % ||T1||/||T2|| : 5.4769 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 | | 0.571415 | | 2 2 | 2 1 | 114 | | -0.335673 | | 3 3 | 1 1 | 128 | | 0.571415 | | 3 3 | 2 1 | 129 | | -0.335673 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035923 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215055 5.851933 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215056 5.851980 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.071623209499165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2770 % Double Excitation Contribution (+/-): 1.3188 % / 2.4041 % ||T1||/||T2|| : 5.0853 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 | | 0.870739 | | 1 1 | 2 4 | 86 | | -0.352726 | | 1 1 | 4 4 | 88 | | -0.217799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.042221 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.046583 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.050574 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.046583 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.050574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038590 ******************************************************************************* -------------------------- 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= 0.288264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2009697367 5.4686647187 2 0.2781106046 7.5677745151 3 0.2856405817 7.7726756154 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.085709780443878 @@ 2 2 -107.008568912481948 @@ 2 3 -107.001038935371781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3903 % Double Excitation Contribution : 10.6097 % ||T1||/||T2|| : 2.9026 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 | | 0.851701 | | 1 2 | 2 1 | 62 | | -0.333189 | | 1 2 | 4 1 | 64 | | -0.195001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.081355 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.076964 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.103364 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.067097 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068463 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.115191 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.189093 Printed all double excitations greater than 0.065145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3654 % Double Excitation Contribution : 9.6346 % ||T1||/||T2|| : 3.0625 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 | | 0.796637 | | 2 1 | 2 4 | 47 | | -0.464132 | | 2 1 | 3 4 | 48 | | 0.201063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.093124 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.091740 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.077824 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.076683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3683 % Double Excitation Contribution : 9.6317 % ||T1||/||T2|| : 3.0631 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 | | 0.276881 | | 1 2 | 2 1 | 62 | | 0.699261 | | 1 2 | 3 1 | 63 | | -0.495905 | | 1 2 | 4 1 | 64 | | 0.190197 | | 1 2 | 6 1 | 66 | | 0.192587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.091611 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063072 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.078840 | | 1 1 2 1 | 23 11 1 4 | 83 95 | 8919 | 0.064439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.190124 Printed all double excitations greater than 0.062070 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= 0.285641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200983 5.469034 2 0.278122 7.568075 3 0.285651 7.772961 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.001028440331027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4055 % Double Excitation Contribution : 10.5945 % ||T1||/||T2|| : 2.9050 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 | | 0.851763 | | 1 2 | 2 1 | 62 | | -0.333245 | | 1 2 | 4 1 | 64 | | -0.195017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.081261 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.076911 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.103257 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.067008 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068388 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.115095 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.189109 Printed all double excitations greater than 0.065098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3768 % Double Excitation Contribution : 9.6232 % ||T1||/||T2|| : 3.0646 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 | | 0.796694 | | 2 1 | 2 4 | 47 | | -0.464160 | | 2 1 | 3 4 | 48 | | 0.201059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.093051 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.091666 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.077760 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.076644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.190133 Printed all double excitations greater than 0.062043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3802 % Double Excitation Contribution : 9.6198 % ||T1||/||T2|| : 3.0652 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 | | 0.276952 | | 1 2 | 2 1 | 62 | | 0.699303 | | 1 2 | 3 1 | 63 | | -0.495928 | | 1 2 | 4 1 | 64 | | 0.190202 | | 1 2 | 6 1 | 66 | | 0.192578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.091543 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063062 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.078775 | | 1 1 2 1 | 23 11 1 4 | 83 95 | 8919 | 0.064394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.190137 Printed all double excitations greater than 0.062032 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= 0.278122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201022 5.470074 2 0.278142 7.568641 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.008537055630327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4483 % Double Excitation Contribution : 10.5517 % ||T1||/||T2|| : 2.9116 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 | | 0.851977 | | 1 2 | 2 1 | 62 | | -0.333314 | | 1 2 | 4 1 | 64 | | -0.195045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.080998 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.076766 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.102955 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.066766 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068177 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.114828 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.189154 Printed all double excitations greater than 0.064967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4100 % Double Excitation Contribution : 9.5900 % ||T1||/||T2|| : 3.0704 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 | | 0.796846 | | 2 1 | 2 4 | 47 | | -0.464236 | | 2 1 | 3 4 | 48 | | 0.201097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.092810 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.091419 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.077577 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.076541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061935 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201394 5.480220 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201394 5.480196 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.085286007806403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8505 % Double Excitation Contribution : 10.1495 % ||T1||/||T2|| : 2.9754 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 | | 0.853739 | | 1 2 | 2 1 | 62 | | -0.334400 | | 1 2 | 4 1 | 64 | | -0.195765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.078481 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.075345 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.100015 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.064475 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.066159 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.112275 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189579 Printed all double excitations greater than 0.063716 ******************************************************************************* -------------------------- 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= 0.283967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1997399771 5.4352012580 2 0.2766666073 7.5284813493 3 0.2820441230 7.6748109963 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.086939540036425 @@ 2 2 -107.010012909798689 @@ 2 3 -107.004635394057487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0662 % Double Excitation Contribution (+/-): 1.1845 % / 2.7492 % ||T1||/||T2|| : 4.9418 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 | | 0.873095 | | 1 2 | 2 1 | 62 | | -0.357427 | | 1 2 | 4 1 | 64 | | -0.215225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.041264 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.048580 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.052867 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.058223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5430 % Double Excitation Contribution (+/-): 1.0155 % / 2.4415 % ||T1||/||T2|| : 5.2846 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 | | 0.805350 | | 2 1 | 2 4 | 47 | | -0.481110 | | 2 1 | 3 4 | 48 | | 0.217939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037875 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046044 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.042412 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046222 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.038620 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.038440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4800 % Double Excitation Contribution (+/-): 1.0684 % / 2.4516 % ||T1||/||T2|| : 5.2353 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 | | 0.302535 | | 1 2 | 2 1 | 62 | | 0.690263 | | 1 2 | 3 1 | 63 | | -0.505009 | | 1 2 | 4 1 | 64 | | 0.207237 | | 1 2 | 6 1 | 66 | | 0.222848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042636 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037524 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= 0.282044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199755 5.435622 2 0.276673 7.528666 3 0.282054 7.675085 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.004625306435997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0710 % Double Excitation Contribution (+/-): 1.1829 % / 2.7460 % ||T1||/||T2|| : 4.9449 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 | | 0.873101 | | 1 2 | 2 1 | 62 | | -0.357481 | | 1 2 | 4 1 | 64 | | -0.215224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.041228 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.048541 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.052827 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.058186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5464 % Double Excitation Contribution (+/-): 1.0143 % / 2.4393 % ||T1||/||T2|| : 5.2873 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 | | 0.805380 | | 2 1 | 2 4 | 47 | | -0.481111 | | 2 1 | 3 4 | 48 | | 0.217933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037849 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046016 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.042382 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046193 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.038593 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.038422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4837 % Double Excitation Contribution (+/-): 1.0671 % / 2.4491 % ||T1||/||T2|| : 5.2382 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 | | 0.302618 | | 1 2 | 2 1 | 62 | | 0.690283 | | 1 2 | 3 1 | 63 | | -0.505039 | | 1 2 | 4 1 | 64 | | 0.207251 | | 1 2 | 6 1 | 66 | | 0.222853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042611 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037503 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= 0.276673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199790 5.436553 2 0.276697 7.529316 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.009982226007040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0843 % Double Excitation Contribution (+/-): 1.1784 % / 2.7372 % ||T1||/||T2|| : 4.9536 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 | | 0.873179 | | 1 2 | 2 1 | 62 | | -0.357485 | | 1 2 | 4 1 | 64 | | -0.215211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.041127 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.048427 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.052715 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.058077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5565 % Double Excitation Contribution (+/-): 1.0109 % / 2.4326 % ||T1||/||T2|| : 5.2953 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 | | 0.805443 | | 2 1 | 2 4 | 47 | | -0.481116 | | 2 1 | 3 4 | 48 | | 0.217915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037766 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045930 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.042293 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046106 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.038519 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.038380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037113 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200097 5.444922 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200093 5.444805 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.086586597446512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2612 % Double Excitation Contribution (+/-): 1.1156 % / 2.6232 % ||T1||/||T2|| : 5.0741 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 | | 0.873629 | | 1 2 | 2 1 | 62 | | -0.358357 | | 1 2 | 4 1 | 64 | | -0.215940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.039757 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.046762 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.051166 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.056690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038672 ******************************************************************************* -------------------------- 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= 0.288264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2009697367 5.4686647187 2 0.2781106046 7.5677745151 3 0.2856405817 7.7726756154 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.085709780443878 @@ 3 2 -107.008568912481948 @@ 3 3 -107.001038935371781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3903 % Double Excitation Contribution : 10.6097 % ||T1||/||T2|| : 2.9026 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 | | 0.851701 | | 1 3 | 2 1 | 68 | | -0.333189 | | 1 3 | 4 1 | 70 | | -0.195001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.081355 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.067097 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068463 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.115191 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073609 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.076964 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.103364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.189093 Printed all double excitations greater than 0.065145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3654 % Double Excitation Contribution : 9.6346 % ||T1||/||T2|| : 3.0625 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 | | 0.796637 | | 3 1 | 2 4 | 47 | | -0.464132 | | 3 1 | 3 4 | 48 | | 0.201063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.091740 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.093124 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.077824 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.076683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.190121 Printed all double excitations greater than 0.062079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3683 % Double Excitation Contribution : 9.6317 % ||T1||/||T2|| : 3.0631 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 | | 0.276881 | | 1 3 | 2 1 | 68 | | 0.699261 | | 1 3 | 3 1 | 69 | | -0.495905 | | 1 3 | 4 1 | 70 | | 0.190197 | | 1 3 | 6 1 | 72 | | 0.192587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.078840 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.091611 | | 3 1 1 1 | 10 21 1 4 | 10 105 | 9786 | 0.064439 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.190124 Printed all double excitations greater than 0.062070 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= 0.285641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200983 5.469034 2 0.278122 7.568075 3 0.285651 7.772961 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.001028440331041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4055 % Double Excitation Contribution : 10.5945 % ||T1||/||T2|| : 2.9050 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 | | 0.851763 | | 1 3 | 2 1 | 68 | | -0.333245 | | 1 3 | 4 1 | 70 | | -0.195017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.081261 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.067008 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068388 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.115095 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073605 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.076911 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.103257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.189109 Printed all double excitations greater than 0.065098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3768 % Double Excitation Contribution : 9.6232 % ||T1||/||T2|| : 3.0646 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 | | 0.796694 | | 3 1 | 2 4 | 47 | | -0.464160 | | 3 1 | 3 4 | 48 | | 0.201059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.091666 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.093051 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.077760 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.076644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.190133 Printed all double excitations greater than 0.062043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3802 % Double Excitation Contribution : 9.6198 % ||T1||/||T2|| : 3.0652 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 | | 0.276952 | | 1 3 | 2 1 | 68 | | 0.699303 | | 1 3 | 3 1 | 69 | | -0.495928 | | 1 3 | 4 1 | 70 | | 0.190202 | | 1 3 | 6 1 | 72 | | 0.192578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.078775 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.091543 | | 3 1 1 1 | 10 21 1 4 | 10 105 | 9786 | 0.064394 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.190137 Printed all double excitations greater than 0.062032 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= 0.278122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201022 5.470074 2 0.278142 7.568641 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.008537055630313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4483 % Double Excitation Contribution : 10.5517 % ||T1||/||T2|| : 2.9116 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 | | 0.851977 | | 1 3 | 2 1 | 68 | | -0.333314 | | 1 3 | 4 1 | 70 | | -0.195045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.080998 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.066766 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068177 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.114828 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073602 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.076766 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.102955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.189154 Printed all double excitations greater than 0.064967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4100 % Double Excitation Contribution : 9.5900 % ||T1||/||T2|| : 3.0704 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 | | 0.796846 | | 3 1 | 2 4 | 47 | | -0.464236 | | 3 1 | 3 4 | 48 | | 0.201097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.091419 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.092810 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.077577 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.076541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.190168 Printed all double excitations greater than 0.061935 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201394 5.480220 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201394 5.480196 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.085286007806417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8505 % Double Excitation Contribution : 10.1495 % ||T1||/||T2|| : 2.9754 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 | | 0.853739 | | 1 3 | 2 1 | 68 | | -0.334400 | | 1 3 | 4 1 | 70 | | -0.195765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.078481 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.064475 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.066159 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.112275 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073552 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.075345 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.100015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189579 Printed all double excitations greater than 0.063716 ******************************************************************************* -------------------------- 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= 0.283967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1997399771 5.4352012580 2 0.2766666073 7.5284813493 3 0.2820441230 7.6748109963 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.086939540036425 @@ 3 2 -107.010012909798689 @@ 3 3 -107.004635394057487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0662 % Double Excitation Contribution (+/-): 1.1845 % / 2.7492 % ||T1||/||T2|| : 4.9418 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 | | 0.873095 | | 1 3 | 2 1 | 68 | | -0.357427 | | 1 3 | 4 1 | 70 | | -0.215225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.041264 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.058223 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.052867 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.048580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5430 % Double Excitation Contribution (+/-): 1.0155 % / 2.4415 % ||T1||/||T2|| : 5.2846 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 | | 0.805350 | | 3 1 | 2 4 | 47 | | -0.481110 | | 3 1 | 3 4 | 48 | | 0.217939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046222 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037875 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046044 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.038620 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.038440 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.042412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4800 % Double Excitation Contribution (+/-): 1.0684 % / 2.4516 % ||T1||/||T2|| : 5.2353 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 | | 0.302535 | | 1 3 | 2 1 | 68 | | 0.690263 | | 1 3 | 3 1 | 69 | | -0.505009 | | 1 3 | 4 1 | 70 | | 0.207237 | | 1 3 | 6 1 | 72 | | 0.222848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039029 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037524 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= 0.282044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199755 5.435622 2 0.276673 7.528666 3 0.282054 7.675085 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.004625306435997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0710 % Double Excitation Contribution (+/-): 1.1829 % / 2.7460 % ||T1||/||T2|| : 4.9449 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 | | 0.873101 | | 1 3 | 2 1 | 68 | | -0.357481 | | 1 3 | 4 1 | 70 | | -0.215224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.041228 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.058186 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.052827 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.048541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5464 % Double Excitation Contribution (+/-): 1.0143 % / 2.4393 % ||T1||/||T2|| : 5.2873 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 | | 0.805380 | | 3 1 | 2 4 | 47 | | -0.481111 | | 3 1 | 3 4 | 48 | | 0.217933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046193 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037849 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046016 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.038593 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.038422 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.042382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4837 % Double Excitation Contribution (+/-): 1.0671 % / 2.4491 % ||T1||/||T2|| : 5.2382 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 | | 0.302618 | | 1 3 | 2 1 | 68 | | 0.690283 | | 1 3 | 3 1 | 69 | | -0.505039 | | 1 3 | 4 1 | 70 | | 0.207251 | | 1 3 | 6 1 | 72 | | 0.222853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039005 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037503 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= 0.276673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199790 5.436553 2 0.276697 7.529316 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.009982226007040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0843 % Double Excitation Contribution (+/-): 1.1784 % / 2.7372 % ||T1||/||T2|| : 4.9536 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 | | 0.873179 | | 1 3 | 2 1 | 68 | | -0.357485 | | 1 3 | 4 1 | 70 | | -0.215211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.041127 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.058077 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.052715 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.048427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5565 % Double Excitation Contribution (+/-): 1.0109 % / 2.4326 % ||T1||/||T2|| : 5.2953 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 | | 0.805443 | | 3 1 | 2 4 | 47 | | -0.481116 | | 3 1 | 3 4 | 48 | | 0.217915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046106 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037766 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045930 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.038519 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.038380 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.042293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037113 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200097 5.444922 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200093 5.444805 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.086586597446512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2612 % Double Excitation Contribution (+/-): 1.1156 % / 2.6232 % ||T1||/||T2|| : 5.0741 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 | | 0.873629 | | 1 3 | 2 1 | 68 | | -0.358357 | | 1 3 | 4 1 | 70 | | -0.215940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.039757 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.056690 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.051166 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.046762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038672 ******************************************************************************* -------------------------- 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= 0.347495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2612438148 7.1088058161 2 0.2625649708 7.1447563006 3 0.3435795023 9.3492738438 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.025435702334548 @@ 4 2 -107.024114546297781 @@ 4 3 -106.943100014799086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7970 % Double Excitation Contribution : 10.2030 % ||T1||/||T2|| : 2.9667 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 | | 0.567156 | | 2 3 | 2 1 | 41 | | -0.317540 | | 3 2 | 1 1 | 25 | | 0.567156 | | 3 2 | 2 1 | 26 | | -0.317540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.075257 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.068306 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.068306 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.075257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.189523 Printed all double excitations greater than 0.063884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9585 % Double Excitation Contribution : 10.0415 % ||T1||/||T2|| : 2.9931 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 | | -0.569378 | | 2 3 | 2 1 | 41 | | 0.315990 | | 3 2 | 1 1 | 25 | | 0.569378 | | 3 2 | 2 1 | 26 | | -0.315991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.074958 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.068574 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.068574 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.074958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.189693 Printed all double excitations greater than 0.063377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8762 % Double Excitation Contribution : 10.1238 % ||T1||/||T2|| : 2.9795 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 | | 0.343089 | | 2 3 | 2 1 | 41 | | 0.554983 | | 3 2 | 1 1 | 25 | | 0.343121 | | 3 2 | 2 1 | 26 | | 0.555034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.065108 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.065102 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.072206 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.072212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.189606 Printed all double excitations greater than 0.063636 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= 0.343580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261259 7.109206 2 0.262576 7.145062 3 0.343594 9.349681 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.943085063213772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8166 % Double Excitation Contribution : 10.1834 % ||T1||/||T2|| : 2.9698 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 | | 0.567225 | | 2 3 | 2 1 | 41 | | -0.317569 | | 3 2 | 1 1 | 25 | | 0.567225 | | 3 2 | 2 1 | 26 | | -0.317569 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.075170 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.068210 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.068210 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.075170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.189543 Printed all double excitations greater than 0.063823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9790 % Double Excitation Contribution : 10.0210 % ||T1||/||T2|| : 2.9965 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 | | -0.569419 | | 2 3 | 2 1 | 41 | | 0.316065 | | 3 2 | 1 1 | 25 | | 0.569419 | | 3 2 | 2 1 | 26 | | -0.316065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.074866 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.068470 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.068470 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.074866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.189715 Printed all double excitations greater than 0.063312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8970 % Double Excitation Contribution : 10.1030 % ||T1||/||T2|| : 2.9830 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 | | 0.343131 | | 2 3 | 2 1 | 41 | | 0.555049 | | 3 2 | 1 1 | 25 | | 0.343162 | | 3 2 | 2 1 | 26 | | 0.555100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.065021 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.065015 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.072127 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.072134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.189628 Printed all double excitations greater than 0.063571 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= 0.262576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261536 7.116761 2 0.262840 7.152249 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= 0.262840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261536 7.116747 2 0.262840 7.152236 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.023839685290696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1904 % Double Excitation Contribution : 9.8096 % ||T1||/||T2|| : 3.0322 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 | | 0.568484 | | 2 3 | 2 1 | 41 | | -0.318020 | | 3 2 | 1 1 | 25 | | 0.568484 | | 3 2 | 2 1 | 26 | | -0.318020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.073515 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.066362 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.066362 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.189937 Printed all double excitations greater than 0.062641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3635 % Double Excitation Contribution : 9.6365 % ||T1||/||T2|| : 3.0622 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 | | -0.570622 | | 2 3 | 2 1 | 41 | | 0.316633 | | 3 2 | 1 1 | 25 | | 0.570622 | | 3 2 | 2 1 | 26 | | -0.316633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.073157 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.066581 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.066581 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.073157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.190119 Printed all double excitations greater than 0.062085 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261540 7.116867 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.025139447749979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1947 % Double Excitation Contribution : 9.8053 % ||T1||/||T2|| : 3.0329 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 | | 0.568499 | | 2 3 | 2 1 | 41 | | -0.318026 | | 3 2 | 1 1 | 25 | | 0.568499 | | 3 2 | 2 1 | 26 | | -0.318026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.073490 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.066340 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.066340 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.189942 Printed all double excitations greater than 0.062627 ******************************************************************************* -------------------------- 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= 0.346960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2598136252 7.0698883782 2 0.2624363683 7.1412568496 3 0.3432799101 9.3411215258 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.026865891904990 @@ 4 2 -107.024243148760078 @@ 4 3 -106.943399606980250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4578 % Double Excitation Contribution (+/-): 0.9432 % / 2.5990 % ||T1||/||T2|| : 5.2183 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 | | 0.582540 | | 2 3 | 2 1 | 41 | | -0.331442 | | 3 2 | 1 1 | 25 | | 0.582540 | | 3 2 | 2 1 | 26 | | -0.331442 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.038232 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.038232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3503 % Double Excitation Contribution (+/-): 0.9770 % / 2.6727 % ||T1||/||T2|| : 5.1380 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 | | -0.589053 | | 2 3 | 2 1 | 41 | | 0.326890 | | 3 2 | 1 1 | 25 | | 0.589053 | | 3 2 | 2 1 | 26 | | -0.326890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.039103 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.039103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.196316 Printed all double excitations greater than 0.038208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1044 % Double Excitation Contribution (+/-): 1.2163 % / 2.6793 % ||T1||/||T2|| : 4.9669 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 | | 0.360777 | | 2 3 | 2 1 | 41 | | 0.568736 | | 3 2 | 1 1 | 25 | | 0.360895 | | 3 2 | 2 1 | 26 | | 0.568929 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007948 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.008002 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007999 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007945 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014232 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014474 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024809 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011011 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016673 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010015 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.012687 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.013386 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.023420 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.025719 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.021690 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.024449 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.020597 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019187 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.028322 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032954 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.012323 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.014866 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015849 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.019210 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008102 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009140 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008965 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.015994 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.016567 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012792 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014100 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009067 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010366 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009458 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011501 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011008 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016668 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008529 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.031866 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.020590 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019180 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032943 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.014861 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.019203 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009143 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008968 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013525 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.031877 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014020 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022904 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022628 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008782 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011191 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013343 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013930 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.016166 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014659 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017922 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013521 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014016 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022620 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010011 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.021302 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020926 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036719 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008195 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.017997 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024535 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.016000 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.016573 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012796 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014105 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009070 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010369 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009461 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011505 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008532 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.021309 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020933 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036731 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008198 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.018003 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024543 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008779 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013338 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014227 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014469 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024801 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.012683 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.013381 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.023412 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.025710 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.021683 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.024441 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013925 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.016161 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014654 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017915 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022897 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.028312 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.012319 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011187 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015843 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196066 Printed all double excitations greater than 0.007895 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= 0.343280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259834 7.070445 2 0.262457 7.141815 3 0.343307 9.341870 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.943372112743603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4651 % Double Excitation Contribution (+/-): 0.9410 % / 2.5938 % ||T1||/||T2|| : 5.2239 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 | | 0.582558 | | 2 3 | 2 1 | 41 | | -0.331474 | | 3 2 | 1 1 | 25 | | 0.582558 | | 3 2 | 2 1 | 26 | | -0.331474 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.038186 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.038186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196433 Printed all double excitations greater than 0.037603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3577 % Double Excitation Contribution (+/-): 0.9749 % / 2.6674 % ||T1||/||T2|| : 5.1435 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 | | -0.589090 | | 2 3 | 2 1 | 41 | | 0.326888 | | 3 2 | 1 1 | 25 | | 0.589090 | | 3 2 | 2 1 | 26 | | -0.326888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.039056 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.039056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1133 % Double Excitation Contribution (+/-): 1.2131 % / 2.6736 % ||T1||/||T2|| : 4.9728 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 | | 0.360821 | | 2 3 | 2 1 | 41 | | 0.568750 | | 3 2 | 1 1 | 25 | | 0.360940 | | 3 2 | 2 1 | 26 | | 0.568944 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007947 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.008000 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007998 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007944 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014198 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014446 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024777 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011004 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016669 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010013 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.012659 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.013359 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.023381 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.025681 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.021666 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.024426 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.020558 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019153 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.028279 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032911 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.012316 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.014859 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015844 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.019205 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008092 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009119 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008942 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.015964 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.016537 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012776 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014084 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009060 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010359 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009455 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011498 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011001 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016663 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008526 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.031801 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.020551 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019147 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032899 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.014854 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.019199 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009121 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008945 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013491 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.031811 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013993 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022869 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022594 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008777 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011188 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013340 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013919 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.016155 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014655 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017917 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013486 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013988 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022587 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010010 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.021263 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020891 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036679 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008185 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.017989 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024531 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.015969 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.016542 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012781 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014089 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009063 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010362 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009458 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011501 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008529 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.021270 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020898 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036692 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008188 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.017995 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024539 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008775 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013336 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014194 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014441 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024769 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.012655 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.013354 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.023373 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.025673 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.021659 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.024418 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013915 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.016150 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014650 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017911 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022862 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.028270 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.012311 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011184 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015839 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.007886 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= 0.262457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260038 7.075991 2 0.262712 7.148749 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= 0.262712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260041 7.076064 2 0.262714 7.148823 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.023965109261724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6198 % Double Excitation Contribution (+/-): 0.8956 % / 2.4846 % ||T1||/||T2|| : 5.3464 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 | | 0.583001 | | 2 3 | 2 1 | 41 | | -0.331594 | | 3 2 | 1 1 | 25 | | 0.583001 | | 3 2 | 2 1 | 26 | | -0.331594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037263 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5145 % Double Excitation Contribution (+/-): 0.9273 % / 2.5582 % ||T1||/||T2|| : 5.2622 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 | | -0.589593 | | 2 3 | 2 1 | 41 | | 0.327031 | | 3 2 | 1 1 | 25 | | 0.589593 | | 3 2 | 2 1 | 26 | | -0.327031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.038135 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.038135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037339 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260049 7.076296 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.026630431160072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6239 % Double Excitation Contribution (+/-): 0.8944 % / 2.4817 % ||T1||/||T2|| : 5.3497 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 | | 0.583013 | | 2 3 | 2 1 | 41 | | -0.331609 | | 3 2 | 1 1 | 25 | | 0.583013 | | 3 2 | 2 1 | 26 | | -0.331609 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037237 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036749 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9643675541 Total MP2 energy: -107.2786650451 Total CC2 energy: -107.2840793086 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1823234 | 4.96127 | 40015.351 | 91.00 | | ^1A1 | 2 | 0.2275684 | 6.19245 | 49945.485 | 91.37 | | ^1A1 | 3 | 0.2306894 | 6.27738 | 50630.474 | 90.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1809555 | 4.92405 | 39715.133 | 96.59 | | ^3A1 | 2 | 0.2244551 | 6.10774 | 49262.210 | 96.93 | | ^3A1 | 3 | 0.2270798 | 6.17915 | 49838.246 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1652101 | 4.49560 | 36259.432 | 90.72 | | ^1B1 | 2 | 0.2449899 | 6.66651 | 53769.058 | 91.22 | | ^1B1 | 3 | 0.2501934 | 6.80811 | 54911.115 | 91.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1648928 | 4.48696 | 36189.796 | 96.54 | | ^3B1 | 2 | 0.2443658 | 6.64953 | 53632.099 | 96.76 | | ^3B1 | 3 | 0.2475775 | 6.73693 | 54336.981 | 96.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1652101 | 4.49560 | 36259.432 | 90.72 | | ^1B2 | 2 | 0.2449899 | 6.66651 | 53769.058 | 91.22 | | ^1B2 | 3 | 0.2501934 | 6.80811 | 54911.115 | 91.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1648928 | 4.48696 | 36189.796 | 96.54 | | ^3B2 | 2 | 0.2443658 | 6.64953 | 53632.099 | 96.76 | | ^3B2 | 3 | 0.2475775 | 6.73693 | 54336.981 | 96.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2275680 | 6.19244 | 49945.392 | 90.86 | | ^1A2 | 2 | 0.2288759 | 6.22803 | 50232.461 | 91.16 | | ^1A2 | 3 | 0.3033138 | 8.25359 | 66569.688 | 90.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2270810 | 6.17919 | 49838.527 | 96.79 | | ^3A2 | 2 | 0.2286545 | 6.22201 | 50183.866 | 96.65 | | ^3A2 | 3 | 0.3032588 | 8.25209 | 66557.620 | 96.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1017559544 2 ^1A1 -107.0565109343 3 ^1A1 -107.0533898925 1 ^3A1 -107.1031238475 2 ^3A1 -107.0596241618 3 ^3A1 -107.0569995470 1 ^1B1 -107.1188691767 2 ^1B1 -107.0390894517 3 ^1B1 -107.0338858590 1 ^3B1 -107.1191864650 2 ^3B1 -107.0397134828 3 ^3B1 -107.0365018047 1 ^1B2 -107.1188691767 2 ^1B2 -107.0390894517 3 ^1B2 -107.0338858590 1 ^3B2 -107.1191864650 2 ^3B2 -107.0397134828 3 ^3B2 -107.0365018047 1 ^1A2 -107.0565113565 2 ^1A2 -107.0552033722 3 ^1A2 -106.9807654888 1 ^3A2 -107.0569982685 2 ^3A2 -107.0554247894 3 ^3A2 -106.9808204733 Total SCF energy: -106.9643675541 Total RSTAR energy: -107.2840793086 Total CCSD energy: -107.2769774938 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2236721 | 6.08643 | 49090.359 | 95.03 | | ^1A1 | 2 | 0.2647554 | 7.20436 | 58107.101 | 95.04 | | ^1A1 | 3 | 0.2791232 | 7.59533 | 61260.465 | 94.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2189612 | 5.95824 | 48056.431 | 98.35 | | ^3A1 | 2 | 0.2578110 | 7.01540 | 56582.983 | 98.46 | | ^3A1 | 3 | 0.2623007 | 7.13756 | 57568.341 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2064010 | 5.61646 | 45299.787 | 94.92 | | ^1B1 | 2 | 0.2817194 | 7.66597 | 61830.258 | 95.03 | | ^1B1 | 3 | 0.2882636 | 7.84405 | 63266.545 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2041897 | 5.55628 | 44814.463 | 98.30 | | ^3B1 | 2 | 0.2792970 | 7.60006 | 61298.599 | 98.38 | | ^3B1 | 3 | 0.2839674 | 7.72715 | 62323.651 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2064010 | 5.61646 | 45299.787 | 94.92 | | ^1B2 | 2 | 0.2817194 | 7.66597 | 61830.258 | 95.03 | | ^1B2 | 3 | 0.2882636 | 7.84405 | 63266.545 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2041897 | 5.55628 | 44814.463 | 98.30 | | ^3B2 | 2 | 0.2792970 | 7.60006 | 61298.599 | 98.38 | | ^3B2 | 3 | 0.2839674 | 7.72715 | 62323.651 | 98.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2647554 | 7.20436 | 58107.087 | 94.86 | | ^1A2 | 2 | 0.2659385 | 7.23655 | 58366.748 | 95.08 | | ^1A2 | 3 | 0.3474947 | 9.45581 | 76266.281 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2623003 | 7.13755 | 57568.265 | 98.38 | | ^3A2 | 2 | 0.2656015 | 7.22738 | 58292.792 | 98.32 | | ^3A2 | 3 | 0.3469599 | 9.44126 | 76148.898 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0533053593 2 ^1A1 -107.0122220579 3 ^1A1 -106.9978542741 1 ^3A1 -107.0580162795 2 ^3A1 -107.0191664518 3 ^3A1 -107.0146768280 1 ^1B1 -107.0705764735 2 ^1B1 -106.9952581076 3 ^1B1 -106.9887139002 1 ^3B1 -107.0727877741 2 ^3B1 -106.9976805238 3 ^3B1 -106.9930100448 1 ^1B2 -107.0705764735 2 ^1B2 -106.9952581076 3 ^1B2 -106.9887139002 1 ^3B2 -107.0727877741 2 ^3B2 -106.9976805238 3 ^3B2 -106.9930100448 1 ^1A2 -107.0122221213 2 ^1A2 -107.0110390212 3 ^1A2 -106.9294827479 1 ^3A2 -107.0146771748 2 ^3A2 -107.0113759886 3 ^3A2 -106.9300175821 Total SCF energy: -106.9643675541 Total RSTAR energy: -107.2769774938 Total CC3 energy: -107.2866795171 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2180458 | 5.93333 | 47855.531 | 89.94 | | ^1A1 | 2 | 0.2615366 | 7.11677 | 57400.650 | 90.66 | | ^1A1 | 3 | 0.2709978 | 7.37422 | 59477.139 | 88.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2150563 | 5.85198 | 47199.403 | 96.28 | | ^3A1 | 2 | 0.2564295 | 6.97780 | 56279.768 | 96.77 | | ^3A1 | 3 | 0.2600491 | 7.07630 | 57074.190 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2013935 | 5.48020 | 44200.766 | 89.85 | | ^1B1 | 2 | 0.2781425 | 7.56864 | 61045.214 | 90.41 | | ^1B1 | 3 | 0.2856511 | 7.77296 | 62693.164 | 90.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2000929 | 5.44481 | 43915.319 | 96.26 | | ^3B1 | 2 | 0.2766973 | 7.52932 | 60728.035 | 96.56 | | ^3B1 | 3 | 0.2820542 | 7.67509 | 61903.743 | 96.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2013935 | 5.48020 | 44200.766 | 89.85 | | ^1B2 | 2 | 0.2781425 | 7.56864 | 61045.214 | 90.41 | | ^1B2 | 3 | 0.2856511 | 7.77296 | 62693.164 | 90.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2000929 | 5.44481 | 43915.319 | 96.26 | | ^3B2 | 2 | 0.2766973 | 7.52932 | 60728.035 | 96.56 | | ^3B2 | 3 | 0.2820542 | 7.67509 | 61903.743 | 96.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2615401 | 7.11687 | 57401.410 | 90.19 | | ^1A2 | 2 | 0.2628398 | 7.15224 | 57686.675 | 90.36 | | ^1A2 | 3 | 0.3435945 | 9.34968 | 75410.265 | 89.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2600491 | 7.07630 | 57074.177 | 96.62 | | ^3A2 | 2 | 0.2627144 | 7.14882 | 57659.147 | 96.51 | | ^3A2 | 3 | 0.3433074 | 9.34187 | 75347.265 | 96.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0686336729 2 ^1A1 -107.0251429105 3 ^1A1 -107.0156817280 1 ^3A1 -107.0716232095 2 ^3A1 -107.0302500222 3 ^3A1 -107.0266303721 1 ^1B1 -107.0852860078 2 ^1B1 -107.0085370556 3 ^1B1 -107.0010284403 1 ^3B1 -107.0865865974 2 ^3B1 -107.0099822260 3 ^3B1 -107.0046253064 1 ^1B2 -107.0852860078 2 ^1B2 -107.0085370556 3 ^1B2 -107.0010284403 1 ^3B2 -107.0865865974 2 ^3B2 -107.0099822260 3 ^3B2 -107.0046253064 1 ^1A2 -107.0251394477 2 ^1A2 -107.0238396853 3 ^1A2 -106.9430850632 1 ^3A2 -107.0266304312 2 ^3A2 -107.0239651093 3 ^3A2 -106.9433721127 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16673.723 1676.044 Date and time (Linux) : Wed Oct 9 17:24:10 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 37 minutes 56 seconds Total wall time used in DALTON: 27 minutes 56 seconds Date and time (Linux) : Wed Oct 9 17:24:10 2019 Host name : nazare077.cluster