************************************************************************ *************** 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 16:53:47 2019 Host name : nazare020.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 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.91696943 Isotope 1 3 : 0.00000000 0.00000000 -2.48303057 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 -2.4830305652 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.586438 0.000000 1.000000 0.000000 IC 16.586438 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30469.41 MHz ( 1.016350 cm-1) @ Nuclear repulsion energy : 7.941176470588 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 0.80363322 2.04263176 6.81348616 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 1.07 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383016 -2.485036 -1.599388 -0.728480 -0.183492 -0.109788 Huckel EWMO eigenvalues for symmetry : 2 -0.734363 -0.125637 Huckel EWMO eigenvalues for symmetry : 3 -0.734363 -0.125637 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:53:48 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.864038130 1.72D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975394 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.940804962 9.73D-01 -7.68D-02 4 1 1 0 Virial theorem: -V/T = 2.017747 @ MULPOP Li 0.60; F -0.60; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.968200214 1.04D-01 -2.74D-02 4 1 1 0 Virial theorem: -V/T = 2.003120 @ MULPOP Li 0.64; F -0.64; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.968958381 2.14D-02 -7.58D-04 4 1 1 0 Virial theorem: -V/T = 2.001401 @ MULPOP Li 0.64; F -0.64; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.969011975 3.82D-03 -5.36D-05 4 1 1 0 Virial theorem: -V/T = 2.001576 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 6 -106.969015175 8.06D-04 -3.20D-06 4 1 1 0 Virial theorem: -V/T = 2.001587 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 7 -106.969015289 1.67D-04 -1.14D-07 4 1 1 0 Virial theorem: -V/T = 2.001587 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 8 -106.969015294 4.27D-05 -4.97D-09 4 1 1 0 Virial theorem: -V/T = 2.001588 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 9 -106.969015295 5.39D-06 -3.54D-10 4 1 1 0 Virial theorem: -V/T = 2.001588 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 10 -106.969015295 1.12D-06 -8.27D-12 4 1 1 0 Virial theorem: -V/T = 2.001588 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 11 -106.969015295 3.31D-07 -2.13D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.969015294593 3.31D-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 -26.09420560 -2.46854194 -1.34897479 -0.46629420 -0.01163047 0.06264888 0.09971695 0.17885671 0.22219618 0.31628482 0.36806947 0.49597818 0.70840857 0.73794456 0.76704335 0.91642059 1.01188370 1.28597012 1.36446507 1.83200536 2.49646574 2.87400211 3.95928408 4.45826216 2 B1 -0.44880624 0.03492851 0.12126929 0.26958204 0.36148688 0.71147126 0.74207292 0.88296822 0.93982780 1.23134690 2.70463184 4.30069217 7.58086027 7.58301613 9.16528448 9.37729697 3 B2 -0.44880624 0.03492851 0.12126929 0.26958204 0.36148688 0.71147126 0.74207292 0.88296822 0.93982780 1.23134690 2.70463184 4.30069217 7.58086027 7.58301613 9.16528448 9.37729697 4 A2 0.22219618 0.70840857 0.76704335 2.49646574 7.58415562 9.08624639 E(LUMO) : -0.01163047 au (symmetry 1) - E(HOMO) : -0.44880624 au (symmetry 3) ------------------------------------------ gap : 0.43717577 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.574 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.969015294593 @ Nuclear repulsion: 7.941176470588 @ Electronic energy: -114.910191765181 @ Final gradient norm: 0.000000330932 Date and time (Linux) : Wed Oct 9 16:53:48 2019 Host name : nazare020.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 0.9998 -0.0175 0.0012 0.0254 0.0065 0.0667 2 Li :s -0.0004 0.0039 0.1057 -0.4359 -0.3595 0.4183 0.8689 3 Li :s 0.0011 -0.0065 -0.0097 0.0433 0.4038 0.0312 1.2865 4 Li :s 0.0002 -0.0003 -0.0515 0.2498 -0.9399 -0.1053 -2.8723 5 Li :pz 0.0030 -0.0902 0.1124 -0.4454 0.3177 0.0372 -0.3601 6 Li :pz -0.0015 0.0464 -0.0455 0.2366 0.0013 -0.8971 -0.3827 7 Li :pz -0.0012 0.0351 -0.0444 0.1882 0.2452 1.3244 0.3344 8 Li :dxx -0.0001 0.0013 -0.0059 0.0180 -0.0197 -0.0194 -0.0696 9 Li :dyy -0.0001 0.0013 -0.0059 0.0180 -0.0197 -0.0194 -0.0696 10 Li :dzz 0.0006 -0.0064 0.0037 -0.0049 -0.0184 0.0126 -0.0664 11 Li :dxx -0.0001 -0.0004 -0.0049 0.0057 0.0599 0.0828 0.2024 12 Li :dyy -0.0001 -0.0004 -0.0049 0.0057 0.0599 0.0828 0.2024 13 Li :dzz 0.0001 0.0005 -0.0003 0.0353 0.0212 -0.0842 0.4369 14 Li :fxxz -0.0000 0.0024 -0.0025 0.0032 0.0028 0.0306 0.0018 15 Li :fyyz -0.0000 0.0024 -0.0025 0.0032 0.0028 0.0306 0.0018 16 Li :fzzz 0.0002 0.0000 0.0009 0.0033 0.0003 0.0230 0.0226 17 F :s 0.9947 -0.0006 -0.0094 0.0035 0.0002 -0.0005 0.0019 18 F :s -0.0183 0.0080 0.9388 0.0701 0.0222 -0.0588 0.0384 19 F :s 0.0068 -0.0026 -0.0001 -0.0008 -0.0009 -0.0166 0.0218 20 F :s -0.0019 0.0237 0.0285 0.0138 0.0180 0.0845 -0.1818 21 F :pz -0.0006 -0.0055 -0.0131 0.9058 -0.0387 0.0064 0.0334 22 F :pz -0.0002 -0.0013 -0.0131 -0.0092 0.0015 0.0105 -0.0312 23 F :pz 0.0013 -0.0086 0.0016 0.0590 -0.0090 0.0056 0.0389 27 F :dxx 0.0029 -0.0026 -0.0002 0.0018 -0.0012 -0.0116 0.0154 28 F :dyy 0.0029 -0.0026 -0.0002 0.0018 -0.0012 -0.0116 0.0154 29 F :dzz 0.0028 -0.0008 0.0029 -0.0078 -0.0001 -0.0124 0.0183 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0552 0.0000 -0.0286 0.1448 0.1071 0.0000 0.0557 2 Li :s -0.7600 0.0000 0.3524 -0.0308 -0.4519 0.0000 0.5328 3 Li :s -0.6260 -0.0000 0.0144 0.6047 -0.1657 -0.0000 -0.4938 4 Li :s 1.5361 -0.0000 0.0726 -1.8175 -0.8214 -0.0000 -0.0236 5 Li :pz 0.6457 -0.0000 -1.4492 2.2876 -3.1055 -0.0000 -0.9011 6 Li :pz -1.8102 0.0000 2.7230 -1.7509 3.0228 0.0000 0.1355 7 Li :pz 0.5783 0.0000 -0.0891 -0.6860 0.7652 0.0000 0.4659 8 Li :dxx 0.0639 0.1152 0.1242 -0.1404 -0.2994 -0.6227 -0.1105 9 Li :dyy 0.0639 -0.1152 0.1242 -0.1404 -0.2994 0.6227 -0.1105 10 Li :dzz 0.0477 -0.0000 -0.1412 -0.3640 -0.0534 -0.0000 -0.1280 11 Li :dxx -0.3557 -0.5778 -0.3732 0.4416 0.5771 0.4054 0.1012 12 Li :dyy -0.3557 0.5778 -0.3732 0.4416 0.5771 -0.4054 0.1012 13 Li :dzz 0.2102 -0.0000 0.5920 0.9378 0.2475 -0.0000 -0.4869 14 Li :fxxz 0.0751 0.0264 -0.0803 0.0981 -0.1318 0.2634 0.4055 15 Li :fyyz 0.0751 -0.0264 -0.0803 0.0981 -0.1318 -0.2634 0.4055 16 Li :fzzz 0.0891 -0.0000 -0.1376 0.0869 -0.2288 -0.0000 -0.4230 17 F :s 0.0016 -0.0000 -0.0155 -0.0068 -0.0085 0.0000 -0.0525 18 F :s 0.0731 -0.0000 -0.2345 -0.1486 0.0886 0.0000 -0.1495 19 F :s 0.0195 -0.0000 0.1234 0.0700 -0.0272 -0.0000 -0.1201 20 F :s -0.1793 0.0000 -0.8286 -0.6076 0.6303 0.0000 2.2123 21 F :pz -0.1351 0.0000 -0.0589 0.0605 -0.2927 -0.0000 0.2357 22 F :pz -0.0089 -0.0000 0.0727 -0.0165 0.1275 0.0000 0.1284 23 F :pz 0.0334 -0.0000 -0.2410 -0.0469 -0.4232 -0.0000 -0.6626 24 F :dxx 0.0020 -0.0005 0.0133 0.0080 -0.0012 0.0011 -0.0052 25 F :dyy 0.0020 0.0005 0.0133 0.0080 -0.0012 -0.0011 -0.0052 26 F :dzz 0.0013 0.0000 0.0114 0.0046 -0.0018 0.0000 -0.0066 27 F :dxx 0.0116 -0.0018 0.0916 0.0492 -0.0205 -0.0008 -0.1082 28 F :dyy 0.0116 0.0018 0.0916 0.0492 -0.0205 0.0008 -0.1082 29 F :dzz 0.0187 -0.0000 0.0961 0.0634 -0.0329 -0.0000 -0.0911 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1752 -0.3226 0.3242 -0.2627 -3.7183 -0.3122 -0.0000 2 Li :px 0.0349 0.4598 1.5355 -0.4361 4.0880 0.3208 0.0000 3 Li :px 0.0691 -1.0127 -1.2460 0.3097 0.6651 0.0766 0.0000 4 Li :dxz -0.0135 -0.0245 0.0207 0.2453 0.1550 -1.2112 -0.0000 5 Li :dxz -0.0447 0.1595 -0.3167 -1.1955 -0.1067 0.8467 0.0000 6 Li :fxxx 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 0.2041 7 Li :fxyy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 -0.6124 8 Li :fxzz -0.0086 -0.0119 -0.0542 0.0490 -0.1884 0.3535 0.0000 9 F :px -0.9191 0.0708 -0.0911 0.2801 0.0516 0.0102 0.0000 10 F :px 0.0140 0.0037 0.0082 -0.1622 0.0109 -0.0143 -0.0000 11 F :px -0.0624 0.0013 -0.0123 0.2379 0.0181 -0.1157 -0.0000 13 F :dxz 0.0084 -0.0004 -0.0037 0.0085 0.0057 0.0291 0.0000 14 F :fxxx -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 0.0001 15 F :fxyy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 -0.0003 16 F :fxzz -0.0019 -0.0002 -0.0007 0.0118 -0.0014 0.0010 -0.0000 Orbital 8 9 10 11 1 Li :px -2.5135 5.2702 -0.3873 0.5393 2 Li :px 0.7454 -1.3926 -0.0671 -0.3680 3 Li :px 1.1274 -2.4138 0.2097 -0.1798 4 Li :dxz -0.7687 -0.3430 -0.2782 0.4967 5 Li :dxz 0.1861 0.0207 -0.4532 -0.0519 6 Li :fxxx 0.2922 -0.3461 0.0533 -0.0284 7 Li :fxyy 0.2922 -0.3461 0.0533 -0.0284 8 Li :fxzz -0.4779 -0.7010 -0.3815 0.2974 9 F :px 0.2602 0.1280 -0.2255 0.2096 10 F :px 0.0705 0.0106 -1.5086 -0.0959 11 F :px 0.3749 0.2886 2.1223 -0.6644 12 F :dxz 0.0141 0.0083 0.0061 -0.0061 13 F :dxz -0.0133 -0.0200 0.0461 1.0818 14 F :fxxx -0.0063 -0.0018 0.1030 0.0121 15 F :fxyy -0.0063 -0.0018 0.1030 0.0121 16 F :fxzz -0.0050 0.0002 0.1031 0.0113 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1752 -0.3226 0.3242 -0.2627 -3.7183 -0.3122 0.0000 2 Li :py 0.0349 0.4598 1.5355 -0.4361 4.0880 0.3208 0.0000 3 Li :py 0.0691 -1.0127 -1.2460 0.3097 0.6651 0.0766 -0.0000 4 Li :dyz -0.0135 -0.0245 0.0207 0.2453 0.1550 -1.2112 0.0000 5 Li :dyz -0.0447 0.1595 -0.3167 -1.1955 -0.1067 0.8467 0.0000 6 Li :fxxy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 -0.6124 7 Li :fyyy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 0.2041 8 Li :fyzz -0.0086 -0.0119 -0.0542 0.0490 -0.1884 0.3535 0.0000 9 F :py -0.9191 0.0708 -0.0911 0.2801 0.0516 0.0102 0.0000 10 F :py 0.0140 0.0037 0.0082 -0.1622 0.0109 -0.0143 0.0000 11 F :py -0.0624 0.0013 -0.0123 0.2379 0.0181 -0.1157 -0.0000 13 F :dyz 0.0084 -0.0004 -0.0037 0.0085 0.0057 0.0291 0.0000 14 F :fxxy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 -0.0003 15 F :fyyy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 0.0001 16 F :fyzz -0.0019 -0.0002 -0.0007 0.0118 -0.0014 0.0010 -0.0000 Orbital 8 9 10 11 1 Li :py -2.5135 5.2702 -0.3873 0.5393 2 Li :py 0.7454 -1.3926 -0.0671 -0.3680 3 Li :py 1.1274 -2.4138 0.2097 -0.1798 4 Li :dyz -0.7687 -0.3430 -0.2782 0.4967 5 Li :dyz 0.1861 0.0207 -0.4532 -0.0519 6 Li :fxxy 0.2922 -0.3461 0.0533 -0.0284 7 Li :fyyy 0.2922 -0.3461 0.0533 -0.0284 8 Li :fyzz -0.4779 -0.7010 -0.3815 0.2974 9 F :py 0.2602 0.1280 -0.2255 0.2096 10 F :py 0.0705 0.0106 -1.5086 -0.0959 11 F :py 0.3749 0.2886 2.1223 -0.6644 12 F :dyz 0.0141 0.0083 0.0061 -0.0061 13 F :dyz -0.0133 -0.0200 0.0461 1.0818 14 F :fxxy -0.0063 -0.0018 0.1030 0.0121 15 F :fyyy -0.0063 -0.0018 0.1030 0.0121 16 F :fyzz -0.0050 0.0002 0.1031 0.0113 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2303 -1.2454 0.7573 -0.0729 0.0271 0.0234 2 Li :dxy 1.1556 0.8108 -0.4322 -0.0104 -0.0135 0.0067 3 Li :fxyz -0.0528 0.5267 0.8452 -0.1827 0.0313 0.0632 4 F :dxy 0.0010 0.0021 0.0049 -0.0122 -0.0156 1.1617 5 F :dxy 0.0036 -0.0016 0.0187 1.0219 0.0026 -0.5897 6 F :fxyz -0.0004 0.0008 -0.0002 -0.0010 1.0006 0.0161 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 16:53:48 2019 Host name : nazare020.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 : -107.2830182141604922 Iter. 1: Coupled cluster CC2 energy : -107.2827875785586684 Iter. 2: Coupled cluster CC2 energy : -107.2866414031698810 Iter. 3: Coupled cluster CC2 energy : -107.2882700442163184 Iter. 4: Coupled cluster CC2 energy : -107.2882213489725416 Iter. 5: Coupled cluster CC2 energy : -107.2881841018819529 Iter. 6: Coupled cluster CC2 energy : -107.2882492890114037 Iter. 7: Coupled cluster CC2 energy : -107.2882602143998412 Iter. 8: Coupled cluster CC2 energy : -107.2882571390545792 Iter. 9: Coupled cluster CC2 energy : -107.2882570989896891 Iter. 10: Coupled cluster CC2 energy : -107.2882567105190645 Iter. 11: Coupled cluster CC2 energy : -107.2882565189260191 Iter. 12: Coupled cluster CC2 energy : -107.2882565182255092 CC2 energy converged to within 0.10D-07 is -107.288256518226 Final 2-norm of the CC vector function: 5.51079451D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9690152946 Total MP2 energy: -107.2830182142 Total CC2 energy: -107.2882565182 +--------------------------------------------+ ! 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.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1886049505 5.1322017716 2 0.2347826804 6.3887617215 3 0.2383577917 6.4860454499 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.099651567739031 @@ 1 2 -107.053473837850049 @@ 1 3 -107.049898726505475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1871 % Double Excitation Contribution : 8.8129 % ||T1||/||T2|| : 3.2167 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 | | 0.881073 | | 1 1 | 2 4 | 86 | | -0.301109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.083225 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.078667 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067514 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.092728 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.063537 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.092728 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.063537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.190984 Printed all double excitations greater than 0.059373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5544 % Double Excitation Contribution : 8.4456 % ||T1||/||T2|| : 3.2925 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 | | -0.600430 | | 2 2 | 2 1 | 114 | | 0.286109 | | 3 3 | 1 1 | 128 | | 0.600430 | | 3 3 | 2 1 | 129 | | -0.286109 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064128 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.077380 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.060007 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.060007 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064128 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.077380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.191368 Printed all double excitations greater than 0.058123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2212 % Double Excitation Contribution : 9.7788 % ||T1||/||T2|| : 3.0375 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 | | 0.611705 | | 2 2 | 2 1 | 114 | | -0.261924 | | 3 3 | 1 1 | 128 | | 0.611705 | | 3 3 | 2 1 | 129 | | -0.261924 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063999 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.077463 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.080539 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.066492 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.066492 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.063999 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.077463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189970 Printed all double excitations greater than 0.062542 -------------------------- 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.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1872915602 5.0964626051 2 0.2313851555 6.2963103668 3 0.2341627921 6.3718937028 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.100964957982654 @@ 1 2 -107.056871362726028 @@ 1 3 -107.054093726152701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6262 % Double Excitation Contribution (+/-): 1.2181 % / 2.1556 % ||T1||/||T2|| : 5.3517 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 | | 0.897699 | | 1 1 | 2 4 | 86 | | -0.318981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.039204 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.043387 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.047120 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.043387 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.047120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0165 % Double Excitation Contribution (+/-): 1.2434 % / 1.7401 % ||T1||/||T2|| : 5.7025 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 | | 0.605148 | | 2 2 | 2 1 | 114 | | -0.303990 | | 3 3 | 1 1 | 128 | | 0.605148 | | 3 3 | 2 1 | 129 | | -0.303990 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.035856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution (+/-): 0.9430 % / 2.1836 % ||T1||/||T2|| : 5.5663 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 | | 0.614071 | | 2 2 | 2 1 | 114 | | -0.296609 | | 3 3 | 1 1 | 128 | | -0.614071 | | 3 3 | 2 1 | 129 | | 0.296609 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035364 ******************************************************************************* -------------------------- 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 0.1721007514 4.6830996703 2 0.2517358504 6.8500809457 3 0.2568086876 6.9881198670 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.116155766782541 @@ 2 2 -107.036520667788110 @@ 2 3 -107.031447830616585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9146 % Double Excitation Contribution : 9.0854 % ||T1||/||T2|| : 3.1633 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 | | 0.877767 | | 1 2 | 2 1 | 62 | | -0.304716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.068939 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.068679 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.092480 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.063585 | | 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | 0.060566 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.068594 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070653 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.106208 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190698 Printed all double excitations greater than 0.060284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3995 % Double Excitation Contribution : 8.6005 % ||T1||/||T2|| : 3.2599 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 | | 0.842400 | | 2 1 | 2 4 | 47 | | -0.415896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.064424 | | 2 1 1 1 | 2 14 2 3 | 17 70 | 6503 | -0.059238 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.090646 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.061448 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.088763 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.061370 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.074602 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.071356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191206 Printed all double excitations greater than 0.058653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4914 % Double Excitation Contribution : 8.5086 % ||T1||/||T2|| : 3.2791 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 | | 0.247097 | | 1 2 | 2 1 | 62 | | 0.767247 | | 1 2 | 3 1 | 63 | | -0.442732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.094486 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065810 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.079671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.191302 Printed all double excitations greater than 0.058339 ******************************************************************************* -------------------------- 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 0.1717637705 4.6739299518 2 0.2510255984 6.8307540053 3 0.2542017058 6.9171802831 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.116492747749632 @@ 2 2 -107.037230919800137 @@ 2 3 -107.034054812433908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6247 % Double Excitation Contribution (+/-): 1.0880 % / 2.2873 % ||T1||/||T2|| : 5.3504 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 | | 0.899604 | | 1 2 | 2 1 | 62 | | -0.322580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.043630 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.047337 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.053624 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.037086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8005 % Double Excitation Contribution (+/-): 1.0557 % / 2.1438 % ||T1||/||T2|| : 5.5005 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 | | 0.849968 | | 2 1 | 2 4 | 47 | | -0.427561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.039783 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045028 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041179 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.044695 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.036234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8275 % Double Excitation Contribution (+/-): 1.0336 % / 2.1389 % ||T1||/||T2|| : 5.5246 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 | | 0.262719 | | 1 2 | 2 1 | 62 | | 0.762992 | | 1 2 | 3 1 | 63 | | -0.451552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.043414 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035623 ******************************************************************************* -------------------------- 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 0.1721007514 4.6830996703 2 0.2517358504 6.8500809457 3 0.2568086876 6.9881198670 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.116155766782555 @@ 3 2 -107.036520667788110 @@ 3 3 -107.031447830616585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9146 % Double Excitation Contribution : 9.0854 % ||T1||/||T2|| : 3.1633 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 | | 0.877767 | | 1 3 | 2 1 | 68 | | -0.304716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.068939 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.068594 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070653 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.106208 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072357 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.068679 | | 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | 0.060566 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.092480 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.063585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190698 Printed all double excitations greater than 0.060284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3995 % Double Excitation Contribution : 8.6005 % ||T1||/||T2|| : 3.2599 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 | | 0.842400 | | 3 1 | 2 4 | 47 | | -0.415896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.064424 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.088763 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.061370 | | 3 1 1 1 | 2 14 3 3 | 32 70 | 6518 | -0.059238 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.090646 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.061448 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.074602 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.071356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191206 Printed all double excitations greater than 0.058653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4914 % Double Excitation Contribution : 8.5086 % ||T1||/||T2|| : 3.2791 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 | | 0.247097 | | 1 3 | 2 1 | 68 | | 0.767247 | | 1 3 | 3 1 | 69 | | -0.442732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.079671 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.094486 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.191302 Printed all double excitations greater than 0.058339 ******************************************************************************* -------------------------- 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 0.1717637705 4.6739299518 2 0.2510255984 6.8307540053 3 0.2542017058 6.9171802831 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.116492747749632 @@ 3 2 -107.037230919800137 @@ 3 3 -107.034054812433908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6247 % Double Excitation Contribution (+/-): 1.0880 % / 2.2873 % ||T1||/||T2|| : 5.3504 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 | | 0.899604 | | 1 3 | 2 1 | 68 | | -0.322580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.053624 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.037086 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.047337 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.043630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8005 % Double Excitation Contribution (+/-): 1.0557 % / 2.1438 % ||T1||/||T2|| : 5.5005 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 | | 0.849968 | | 3 1 | 2 4 | 47 | | -0.427561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.044695 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.039783 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045028 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.036234 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8275 % Double Excitation Contribution (+/-): 1.0336 % / 2.1389 % ||T1||/||T2|| : 5.5246 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 | | 0.262719 | | 1 3 | 2 1 | 68 | | 0.762992 | | 1 3 | 3 1 | 69 | | -0.451552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039402 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.043414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035623 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347822606 6.3887502983 2 0.2360887725 6.4243022958 3 0.3104453142 8.4476467205 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.053474257647352 @@ 4 2 -107.052167745736824 @@ 4 3 -106.977811204040648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0580 % Double Excitation Contribution : 8.9420 % ||T1||/||T2|| : 3.1911 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 | | 0.598695 | | 2 3 | 2 1 | 41 | | -0.285284 | | 3 2 | 1 1 | 25 | | 0.598903 | | 3 2 | 2 1 | 26 | | -0.285387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.072546 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.064488 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064466 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.190849 Printed all double excitations greater than 0.059806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3597 % Double Excitation Contribution : 8.6403 % ||T1||/||T2|| : 3.2517 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 | | 0.601640 | | 2 3 | 2 1 | 41 | | -0.283183 | | 3 2 | 1 1 | 25 | | -0.601377 | | 3 2 | 2 1 | 26 | | 0.283062 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.072174 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064572 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064602 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.191164 Printed all double excitations greater than 0.058789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8553 % Double Excitation Contribution : 9.1447 % ||T1||/||T2|| : 3.1520 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 | | 0.295776 | | 2 3 | 2 1 | 41 | | 0.589260 | | 3 2 | 1 1 | 25 | | 0.295625 | | 3 2 | 2 1 | 26 | | 0.588962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.062624 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.062657 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.070520 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.070483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2341643756 6.3719367939 2 0.2358534577 6.4178990542 3 0.3103124198 8.4440304794 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.054092142583158 @@ 4 2 -107.052403060545302 @@ 4 3 -106.977944098460398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution (+/-): 0.9430 % / 2.1837 % ||T1||/||T2|| : 5.5663 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 | | 0.614028 | | 2 3 | 2 1 | 41 | | -0.296579 | | 3 2 | 1 1 | 25 | | 0.614132 | | 3 2 | 2 1 | 26 | | -0.296629 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036589 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7359 % Double Excitation Contribution (+/-): 0.9697 % / 2.2944 % ||T1||/||T2|| : 5.4439 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 | | 0.618919 | | 2 3 | 2 1 | 41 | | -0.291311 | | 3 2 | 1 1 | 25 | | -0.618737 | | 3 2 | 2 1 | 26 | | 0.291230 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037379 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4877 % Double Excitation Contribution (+/-): 1.1402 % / 2.3721 % ||T1||/||T2|| : 5.2413 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 | | 0.308936 | | 2 3 | 2 1 | 41 | | 0.603653 | | 3 2 | 1 1 | 25 | | 0.309063 | | 3 2 | 2 1 | 26 | | 0.603925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012303 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013438 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020929 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008360 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014325 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008828 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.011574 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010401 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011795 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.020717 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.023176 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.021115 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.023026 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.020481 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018330 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.027990 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.031689 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.007765 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013633 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014529 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.020629 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.021942 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012214 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012612 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010486 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010969 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008397 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009031 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010651 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011501 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008358 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014320 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | -0.007677 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008705 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027628 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.020468 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018322 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.031677 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007762 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014522 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.021931 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010809 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027643 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011718 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018214 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018475 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011692 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012757 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.015287 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.016323 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.019387 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.020803 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010808 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011714 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018465 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008824 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.011569 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.022810 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020526 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.035703 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008583 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016539 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024930 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012220 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012618 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010491 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010974 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008399 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009033 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.010654 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011505 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | -0.007681 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008709 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.022823 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020536 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.035717 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008587 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016548 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024942 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012753 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012302 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013435 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020917 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010394 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011787 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.020709 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.023167 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.021105 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.023015 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.015280 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.016314 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.019378 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.020793 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018205 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.027978 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013626 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011689 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.020619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.007496 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 : -107.2882565182255092 Iter. 1: Coupled cluster CCSD energy : -107.2759693045489655 Iter. 2: Coupled cluster CCSD energy : -107.2795687879008568 Iter. 3: Coupled cluster CCSD energy : -107.2819102541599676 Iter. 4: Coupled cluster CCSD energy : -107.2816757473164699 Iter. 5: Coupled cluster CCSD energy : -107.2815438359191660 Iter. 6: Coupled cluster CCSD energy : -107.2815132584754849 Iter. 7: Coupled cluster CCSD energy : -107.2814992216498382 Iter. 8: Coupled cluster CCSD energy : -107.2814902325006017 Iter. 9: Coupled cluster CCSD energy : -107.2814917884584247 Iter. 10: Coupled cluster CCSD energy : -107.2814919502321658 Iter. 11: Coupled cluster CCSD energy : -107.2814923362176245 Iter. 12: Coupled cluster CCSD energy : -107.2814923891317136 Iter. 13: Coupled cluster CCSD energy : -107.2814923111198624 Iter. 14: Coupled cluster CCSD energy : -107.2814922551176693 Iter. 15: Coupled cluster CCSD energy : -107.2814922467521228 CCSD energy converged to within 0.10D-07 is -107.281492246752 Final 2-norm of the CC vector function: 2.17842535D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9690152946 Total RSTAR energy: -107.2882565182 Total CCSD energy: -107.2814922468 +--------------------------------------------+ ! 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 0.2298132993 6.2535379827 2 0.2708842630 7.3711357574 3 0.2857118091 7.7746138097 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.051678947493116 @@ 1 2 -107.010607983732910 @@ 1 3 -106.995780437688651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0922 % Double Excitation Contribution : 4.9078 % ||T1||/||T2|| : 4.4018 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 | | 0.876735 | | 1 1 | 2 4 | 86 | | -0.344966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.053175 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.061629 | | 1 1 1 1 | 10 1 4 4 | 94 85 | 4456 | 0.046440 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.063332 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.056520 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.050326 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.056520 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.050326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.195030 Printed all double excitations greater than 0.044307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0734 % Double Excitation Contribution : 4.9266 % ||T1||/||T2|| : 4.3930 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 | | -0.584154 | | 2 2 | 2 1 | 114 | | 0.324792 | | 3 3 | 1 1 | 128 | | 0.584154 | | 3 3 | 2 1 | 129 | | -0.324792 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.053963 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.045514 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.053963 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.045514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9189 % Double Excitation Contribution : 5.0811 % ||T1||/||T2|| : 4.3221 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 | | 0.619940 | | 2 2 | 2 1 | 114 | | -0.274769 | | 3 3 | 1 1 | 128 | | 0.619940 | | 3 3 | 2 1 | 129 | | -0.274769 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.053119 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.047583 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.053119 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.047583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194853 Printed all double excitations greater than 0.045083 -------------------------- 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 0.2255116912 6.1364852723 2 0.2636121158 7.1732505642 3 0.2682952864 7.3006861195 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.055980555582579 @@ 1 2 -107.017880130998762 @@ 1 3 -107.013196960368461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3493 % Double Excitation Contribution (+/-): 0.4742 % / 1.1765 % ||T1||/||T2|| : 7.7188 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 | | 0.871310 | | 1 1 | 2 4 | 86 | | -0.362884 | | 1 1 | 4 4 | 88 | | 0.227219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.029031 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.031332 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.028275 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.028275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4788 % Double Excitation Contribution (+/-): 0.5354 % / 0.9857 % ||T1||/||T2|| : 8.0461 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 | | 0.570473 | | 2 2 | 2 1 | 114 | | -0.339848 | | 3 3 | 1 1 | 128 | | 0.570473 | | 3 3 | 2 1 | 129 | | -0.339848 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005139 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006546 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005719 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009142 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005344 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.006894 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.005188 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.005043 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.011241 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.012662 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.006793 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007927 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012997 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014765 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008834 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009841 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009812 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011468 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005922 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006838 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.013032 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.015765 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007738 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.009277 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.005139 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006546 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005719 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009142 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005344 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.006894 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.005188 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.005043 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.011241 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012662 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006793 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007927 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012997 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014765 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008834 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009841 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009812 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011468 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005922 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006838 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.013032 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.015765 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007738 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.009277 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005627 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019889 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013527 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005787 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021780 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009897 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008240 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012128 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006440 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.015710 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013156 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.018214 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.015778 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.009006 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010225 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013893 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016490 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.013156 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.010747 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011872 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007820 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006071 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006311 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007680 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009014 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.018214 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.015778 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011872 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007820 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009790 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.009006 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010225 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006071 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006311 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013893 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016490 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007680 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009014 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.005627 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019889 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013527 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.005787 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021780 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009897 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008240 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012128 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.006440 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006863 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007405 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007405 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006863 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007405 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.004933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4051 % Double Excitation Contribution (+/-): 0.3858 % / 1.2092 % ||T1||/||T2|| : 7.8548 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 | | 0.586192 | | 2 2 | 2 1 | 114 | | -0.335428 | | 3 3 | 1 1 | 128 | | -0.586192 | | 3 3 | 2 1 | 129 | | 0.335428 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005106 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006930 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005734 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009528 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005415 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.005435 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.011122 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.013225 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.006286 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008056 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012943 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015384 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008300 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009980 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009867 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011906 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005608 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006883 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.013206 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.016281 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007432 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.009240 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.005106 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006930 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005734 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009528 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005415 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.005435 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.011122 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.013225 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006286 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.008056 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012943 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.015384 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008300 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009980 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009867 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.011906 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | 0.005608 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.006883 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.013206 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.016281 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.007432 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009240 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006041 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020932 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.014022 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006012 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022505 | | 2 2 2 2 | 11 1 1 1 | 123 113 | (-) 7616 | 0.005063 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010163 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008267 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012071 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005838 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.018524 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.015420 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014352 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021643 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.005735 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008809 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.011238 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014031 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017392 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.015420 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.012283 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006948 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013608 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005444 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007156 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007286 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009314 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.014352 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.021643 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006948 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013608 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010657 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.005735 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.008809 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.011238 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005444 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007156 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.014031 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017392 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007286 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009314 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006041 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020932 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.014022 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.006012 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.022505 | | 3 3 3 3 | 11 1 1 1 | 138 128 | (-) 9581 | -0.005063 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.010163 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008267 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012071 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005838 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007068 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007614 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007513 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007068 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007513 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.005052 ******************************************************************************* -------------------------- 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 0.2123407223 5.7780849778 2 0.2883843409 7.8473370992 3 0.2941413626 8.0039936291 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.069151524456302 @@ 2 2 -106.993107905895826 @@ 2 3 -106.987350884177445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9487 % Double Excitation Contribution : 5.0513 % ||T1||/||T2|| : 4.3356 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 | | 0.874884 | | 1 2 | 2 1 | 62 | | -0.347761 | | 1 2 | 4 1 | 64 | | 0.203508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.048393 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.056845 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.050672 | | 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | 0.049004 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071852 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0940 % Double Excitation Contribution : 4.9060 % ||T1||/||T2|| : 4.4026 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 | | 0.817492 | | 2 1 | 2 4 | 47 | | -0.473247 | | 2 1 | 3 4 | 48 | | 0.208069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.058327 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.054887 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047925 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.053003 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047390 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.045388 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.054377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.044299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1215 % Double Excitation Contribution : 4.8785 % ||T1||/||T2|| : 4.4157 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 | | 0.294634 | | 1 2 | 2 1 | 62 | | 0.725551 | | 1 2 | 3 1 | 63 | | -0.495120 | | 1 2 | 6 1 | 66 | | 0.201388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.060808 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058369 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.046492 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044175 ******************************************************************************* -------------------------- 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 0.2101044351 5.7172325085 2 0.2859325756 7.7806211715 3 0.2898996314 7.8885702519 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.071387811623140 @@ 2 2 -106.995559671200567 @@ 2 3 -106.991592615367381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3170 % Double Excitation Contribution (+/-): 0.4351 % / 1.2479 % ||T1||/||T2|| : 7.6431 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 | | 0.876090 | | 1 2 | 2 1 | 62 | | -0.371043 | | 1 2 | 4 1 | 64 | | 0.225631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.028615 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035269 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.033422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3917 % Double Excitation Contribution (+/-): 0.4133 % / 1.1949 % ||T1||/||T2|| : 7.8217 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 | | 0.801714 | | 2 1 | 2 4 | 47 | | -0.482710 | | 2 1 | 3 4 | 48 | | 0.222989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.028673 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.026062 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.026108 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.026343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3893 % Double Excitation Contribution (+/-): 0.4105 % / 1.2002 % ||T1||/||T2|| : 7.8157 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 | | 0.320670 | | 1 2 | 2 1 | 62 | | 0.695734 | | 1 2 | 3 1 | 63 | | -0.494425 | | 1 2 | 6 1 | 66 | | 0.229209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.027138 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 ******************************************************************************* -------------------------- 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 0.2123407223 5.7780849778 2 0.2883843409 7.8473370992 3 0.2941413626 8.0039936291 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.069151524456302 @@ 3 2 -106.993107905895826 @@ 3 3 -106.987350884177431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9487 % Double Excitation Contribution : 5.0513 % ||T1||/||T2|| : 4.3356 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 | | 0.874884 | | 1 3 | 2 1 | 68 | | -0.347761 | | 1 3 | 4 1 | 70 | | 0.203508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071852 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066995 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.048393 | | 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | 0.049004 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.056845 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.050672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0940 % Double Excitation Contribution : 4.9060 % ||T1||/||T2|| : 4.4026 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 | | 0.817492 | | 3 1 | 2 4 | 47 | | -0.473247 | | 3 1 | 3 4 | 48 | | 0.208069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.058327 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.053003 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047390 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.054887 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047925 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.045388 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.054377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.044299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1215 % Double Excitation Contribution : 4.8785 % ||T1||/||T2|| : 4.4157 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 | | 0.294634 | | 1 3 | 2 1 | 68 | | 0.725551 | | 1 3 | 3 1 | 69 | | -0.495120 | | 1 3 | 6 1 | 72 | | 0.201388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.046492 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044491 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.060808 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044175 ******************************************************************************* -------------------------- 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 0.2101044351 5.7172325085 2 0.2859325756 7.7806211715 3 0.2898996314 7.8885702519 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.071387811623140 @@ 3 2 -106.995559671200567 @@ 3 3 -106.991592615367381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3170 % Double Excitation Contribution (+/-): 0.4351 % / 1.2479 % ||T1||/||T2|| : 7.6431 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 | | 0.876090 | | 1 3 | 2 1 | 68 | | -0.371043 | | 1 3 | 4 1 | 70 | | 0.225631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035269 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.033422 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.028615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3917 % Double Excitation Contribution (+/-): 0.4133 % / 1.1949 % ||T1||/||T2|| : 7.8217 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 | | 0.801714 | | 3 1 | 2 4 | 47 | | -0.482710 | | 3 1 | 3 4 | 48 | | 0.222989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.028673 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.026108 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.026062 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.026343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3893 % Double Excitation Contribution (+/-): 0.4105 % / 1.2002 % ||T1||/||T2|| : 7.8157 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 | | 0.320670 | | 1 3 | 2 1 | 68 | | 0.695734 | | 1 3 | 3 1 | 69 | | -0.494425 | | 1 3 | 6 1 | 72 | | 0.229209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.027138 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 ******************************************************************************* -------------------------- 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 0.2708837158 7.3711208662 2 0.2720869227 7.4038617917 3 0.3534100724 9.6167772644 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.010608530976043 @@ 4 2 -107.009405324065455 @@ 4 3 -106.928082174329333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8939 % Double Excitation Contribution : 5.1061 % ||T1||/||T2|| : 4.3110 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 | | 0.583602 | | 2 3 | 2 1 | 41 | | -0.324476 | | 3 2 | 1 1 | 25 | | 0.583602 | | 3 2 | 2 1 | 26 | | -0.324476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.048142 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.048142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1166 % Double Excitation Contribution : 4.8834 % ||T1||/||T2|| : 4.4133 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 | | 0.585514 | | 2 3 | 2 1 | 41 | | -0.323489 | | 3 2 | 1 1 | 25 | | -0.585513 | | 3 2 | 2 1 | 26 | | 0.323489 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047283 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.044990 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.044990 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.047283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0788 % Double Excitation Contribution : 4.9212 % ||T1||/||T2|| : 4.3955 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 | | 0.353897 | | 2 3 | 2 1 | 41 | | 0.570224 | | 3 2 | 1 1 | 25 | | 0.353817 | | 3 2 | 2 1 | 26 | | 0.570094 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.046457 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.046446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 ******************************************************************************* -------------------------- 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 0.2682952318 7.3006846336 2 0.2717297491 7.3941426040 3 0.3527883858 9.5998603120 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.013197014974210 @@ 4 2 -107.009762497652900 @@ 4 3 -106.928703860909707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4051 % Double Excitation Contribution (+/-): 0.3858 % / 1.2091 % ||T1||/||T2|| : 7.8549 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 | | 0.586214 | | 2 3 | 2 1 | 41 | | -0.335370 | | 3 2 | 1 1 | 25 | | 0.586215 | | 3 2 | 2 1 | 26 | | -0.335370 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007068 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007068 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007513 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007615 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007615 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007513 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005107 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006931 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005736 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009529 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010288 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011839 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023543 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.005752 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014265 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006004 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022597 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005414 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006285 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008054 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008299 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009977 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005573 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006944 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010639 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005443 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006860 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007284 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009174 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.005437 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011123 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013224 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012945 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015385 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009869 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011906 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.013208 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.016281 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014265 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006004 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022597 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005573 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010639 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006860 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009174 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005901 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005866 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.005437 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008241 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009617 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014353 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019035 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008809 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010995 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014033 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017300 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005608 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006881 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.007431 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.009236 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005901 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005866 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.005107 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006931 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008241 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009617 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019035 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005414 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005316 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.006709 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013123 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008559 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012202 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011123 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013224 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012945 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015385 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009869 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011906 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.013208 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.016281 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005316 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.006709 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013123 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008559 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012202 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005736 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009529 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010995 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017300 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010288 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.011839 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023543 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.005752 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006285 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008054 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008299 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009977 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005608 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006881 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.007431 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009236 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014353 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006944 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008809 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005443 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014033 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.005052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3382 % Double Excitation Contribution (+/-): 0.3957 % / 1.2661 % ||T1||/||T2|| : 7.6925 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 | | 0.594768 | | 2 3 | 2 1 | 41 | | -0.329137 | | 3 2 | 1 1 | 25 | | -0.594763 | | 3 2 | 2 1 | 26 | | 0.329134 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007193 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007193 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007655 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007655 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007655 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007655 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.005180 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007037 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005808 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009655 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012205 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.012997 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024407 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.006045 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014572 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.006121 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022998 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005299 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006131 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007877 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008100 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009750 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.005700 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007131 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010613 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005608 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006721 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007317 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008903 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.005511 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011243 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013372 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013061 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015539 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009969 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.012039 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.013354 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.016472 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014572 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006121 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022998 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005700 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010613 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006721 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008903 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.006440 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005426 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.005510 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008513 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.009903 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014998 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019447 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009151 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011114 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014461 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017471 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.005461 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.006713 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007241 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009012 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | -0.006440 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005426 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.005180 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007037 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008513 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009903 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019448 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005299 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007208 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007667 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013452 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008517 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012039 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.011243 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.013372 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013061 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015539 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.009969 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.012039 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013353 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016472 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007208 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.007666 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013452 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008516 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012039 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005808 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009655 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011114 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017471 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012205 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.012997 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024407 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.006046 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006131 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007877 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008100 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009750 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005461 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006713 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.007241 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009012 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014998 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007131 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009151 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005608 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014461 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.005156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3165 % Double Excitation Contribution (+/-): 0.4378 % / 1.2456 % ||T1||/||T2|| : 7.6421 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 | | 0.370663 | | 2 3 | 2 1 | 41 | | 0.571290 | | 3 2 | 1 1 | 25 | | 0.370575 | | 3 2 | 2 1 | 26 | | 0.571145 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006890 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006892 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007341 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007403 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007405 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007343 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006119 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006519 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.008441 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015342 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008716 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015075 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005629 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009356 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.005310 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.010645 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.013001 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012756 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.015469 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009916 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008759 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.014553 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.018515 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008709 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010946 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013489 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016716 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005200 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007000 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.007825 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007309 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008561 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006270 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007489 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008551 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010482 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008718 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015079 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006737 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013043 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009919 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.008762 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.018520 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010949 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016720 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013040 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.007106 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011576 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012369 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005324 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006481 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009727 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011722 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009633 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011689 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.012966 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.016042 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.007108 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012372 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005631 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009358 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011497 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011037 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.022909 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.005623 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.014053 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.005820 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021864 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006999 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007823 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007308 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008559 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006268 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007487 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008549 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010480 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006735 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011494 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011034 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.022903 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.005621 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.014050 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.005818 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021858 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006120 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006483 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011725 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006521 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.008443 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015345 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.005311 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.010648 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.013004 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012760 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.015473 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009636 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011692 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.012970 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.016046 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011579 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.014557 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005325 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008711 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009729 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013493 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.005190 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 : -107.2814922467521228 Iter. 1: Coupled cluster CC3 energy : -107.2915417416584631 Iter. 2: Coupled cluster CC3 energy : -107.2908187088462171 Iter. 3: Coupled cluster CC3 energy : -107.2909664137185501 Iter. 4: Coupled cluster CC3 energy : -107.2910705672624090 Iter. 5: Coupled cluster CC3 energy : -107.2910914484945692 Iter. 6: Coupled cluster CC3 energy : -107.2910801182311786 Iter. 7: Coupled cluster CC3 energy : -107.2910805905889475 Iter. 8: Coupled cluster CC3 energy : -107.2910820067313864 Iter. 9: Coupled cluster CC3 energy : -107.2910816438540849 Iter. 10: Coupled cluster CC3 energy : -107.2910817861312438 Iter. 11: Coupled cluster CC3 energy : -107.2910818211277615 Iter. 12: Coupled cluster CC3 energy : -107.2910817764489337 Iter. 13: Coupled cluster CC3 energy : -107.2910817769092660 CC3 energy converged to within 0.10D-07 is -107.291081776909 Final 2-norm of the CC vector function: 2.51049599D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9690152946 Total RSTAR energy: -107.2814922468 Total CC3 energy: -107.2910817769 +--------------------------------------------+ ! 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= 0.285712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2240723047 6.0973175753 2 0.2680959665 7.2952623499 3 0.2782454222 7.5714430884 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.067009472159825 @@ 1 2 -107.022985810397785 @@ 1 3 -107.012836354698251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8172 % Double Excitation Contribution : 10.1828 % ||T1||/||T2|| : 2.9699 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 | | 0.854277 | | 1 1 | 2 4 | 86 | | -0.330316 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.089599 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.087034 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067915 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.101423 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.101423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.189544 Printed all double excitations greater than 0.063821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8236 % Double Excitation Contribution : 9.1764 % ||T1||/||T2|| : 3.1460 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 | | -0.568626 | | 2 2 | 2 1 | 114 | | 0.322094 | | 3 3 | 1 1 | 128 | | 0.568626 | | 3 3 | 2 1 | 129 | | -0.322094 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065495 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.081167 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065495 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.081167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.190603 Printed all double excitations greater than 0.060585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8387 % Double Excitation Contribution : 11.1613 % ||T1||/||T2|| : 2.8213 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 | | 0.591355 | | 2 2 | 2 1 | 114 | | -0.285114 | | 3 3 | 1 1 | 128 | | 0.591355 | | 3 3 | 2 1 | 129 | | -0.285114 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067169 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082459 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.083186 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.073380 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.073380 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067169 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.082459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.188509 Printed all double excitations greater than 0.066817 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= 0.278245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224110 6.098346 2 0.268113 7.295724 3 0.278296 7.572829 Converged root to diff. -0.000051 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.012785418239574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8590 % Double Excitation Contribution : 10.1410 % ||T1||/||T2|| : 2.9767 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 | | 0.854486 | | 1 1 | 2 4 | 86 | | -0.330372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.089357 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.086904 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067919 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.101134 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.101134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.189588 Printed all double excitations greater than 0.063690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8516 % Double Excitation Contribution : 9.1484 % ||T1||/||T2|| : 3.1513 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 | | -0.568715 | | 2 2 | 2 1 | 114 | | 0.322146 | | 3 3 | 1 1 | 128 | | 0.568715 | | 3 3 | 2 1 | 129 | | -0.322146 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065318 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.081012 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065318 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.081012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.190632 Printed all double excitations greater than 0.060493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8875 % Double Excitation Contribution : 11.1125 % ||T1||/||T2|| : 2.8282 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 | | 0.591519 | | 2 2 | 2 1 | 114 | | -0.285177 | | 3 3 | 1 1 | 128 | | 0.591519 | | 3 3 | 2 1 | 129 | | -0.285177 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.066958 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082278 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.082825 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.073171 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.073171 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.066958 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.082278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.188560 Printed all double excitations greater than 0.066671 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= 0.268113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224163 6.099795 2 0.268139 7.296432 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.022942842367030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9142 % Double Excitation Contribution : 10.0858 % ||T1||/||T2|| : 2.9858 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 | | 0.854762 | | 1 1 | 2 4 | 86 | | -0.330469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.089035 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.086734 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067926 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.100747 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.100747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.189646 Printed all double excitations greater than 0.063516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8890 % Double Excitation Contribution : 9.1110 % ||T1||/||T2|| : 3.1584 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 | | -0.568839 | | 2 2 | 2 1 | 114 | | 0.322204 | | 3 3 | 1 1 | 128 | | 0.568839 | | 3 3 | 2 1 | 129 | | -0.322204 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065082 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.080810 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065082 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.080810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.190671 Printed all double excitations greater than 0.060369 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224389 6.105948 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224389 6.105940 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 -107.066692600572637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1413 % Double Excitation Contribution : 9.8587 % ||T1||/||T2|| : 3.0238 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 | | 0.855653 | | 1 1 | 2 4 | 86 | | -0.331275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.087705 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.086010 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067938 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.099113 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.099113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.189885 Printed all double excitations greater than 0.062797 -------------------------- 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= 0.268295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2214425930 6.0257594783 2 0.2626853508 7.1480320068 3 0.2665016582 7.2518790147 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.069639183918554 @@ 1 2 -107.028396426115492 @@ 1 3 -107.024580118680035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1950 % Double Excitation Contribution (+/-): 1.3629 % / 2.4421 % ||T1||/||T2|| : 5.0281 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 | | 0.868759 | | 1 1 | 2 4 | 86 | | -0.351937 | | 1 1 | 4 4 | 88 | | 0.217463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.041772 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.046931 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051036 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.046931 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8896 % Double Excitation Contribution (+/-): 1.3637 % / 1.7466 % ||T1||/||T2|| : 5.5813 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 | | 0.568542 | | 2 2 | 2 1 | 114 | | -0.339987 | | 3 3 | 1 1 | 128 | | 0.568542 | | 3 3 | 2 1 | 129 | | -0.339987 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7424 % Double Excitation Contribution (+/-): 0.8469 % / 2.4107 % ||T1||/||T2|| : 5.4495 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 | | 0.580814 | | 2 2 | 2 1 | 114 | | -0.335404 | | 3 3 | 1 1 | 128 | | -0.580814 | | 3 3 | 2 1 | 129 | | 0.335404 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038836 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.036778 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.036778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.036098 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= 0.266502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221452 6.026017 2 0.262667 7.147532 3 0.266483 7.251374 Converged root to diff. 0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.024598695185588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1992 % Double Excitation Contribution (+/-): 1.3612 % / 2.4396 % ||T1||/||T2|| : 5.0309 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 | | 0.868785 | | 1 1 | 2 4 | 86 | | -0.351925 | | 1 1 | 4 4 | 88 | | 0.217481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.041753 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.046898 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051002 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.046898 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8897 % Double Excitation Contribution (+/-): 1.3637 % / 1.7466 % ||T1||/||T2|| : 5.5813 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 | | 0.568541 | | 2 2 | 2 1 | 114 | | -0.339986 | | 3 3 | 1 1 | 128 | | 0.568541 | | 3 3 | 2 1 | 129 | | -0.339986 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7424 % Double Excitation Contribution (+/-): 0.8469 % / 2.4107 % ||T1||/||T2|| : 5.4495 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 | | 0.580814 | | 2 2 | 2 1 | 114 | | -0.335404 | | 3 3 | 1 1 | 128 | | -0.580814 | | 3 3 | 2 1 | 129 | | 0.335404 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038836 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.036778 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.036778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.036098 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= 0.262667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221474 6.026620 2 0.262701 7.148447 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.028381188963422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2084 % Double Excitation Contribution (+/-): 1.3572 % / 2.4344 % ||T1||/||T2|| : 5.0373 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 | | 0.868832 | | 1 1 | 2 4 | 86 | | -0.351926 | | 1 1 | 4 4 | 88 | | 0.217488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.041718 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.046822 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.050927 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.046822 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.050927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8978 % Double Excitation Contribution (+/-): 1.3594 % / 1.7428 % ||T1||/||T2|| : 5.5888 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 | | 0.568583 | | 2 2 | 2 1 | 114 | | -0.339981 | | 3 3 | 1 1 | 128 | | 0.568583 | | 3 3 | 2 1 | 129 | | -0.339981 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035226 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221616 6.030485 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221618 6.030528 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 -107.069463925965920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3025 % Double Excitation Contribution (+/-): 1.3136 % / 2.3839 % ||T1||/||T2|| : 5.1035 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 | | 0.869035 | | 1 1 | 2 4 | 86 | | -0.352347 | | 1 1 | 4 4 | 88 | | 0.217983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.041373 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.045991 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.050148 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.045991 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.050148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038458 ******************************************************************************* -------------------------- 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= 0.294141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2074201470 5.6441893126 2 0.2849591354 7.7541325181 3 0.2919126988 7.9433486038 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.083661629921266 @@ 2 2 -107.006122641486940 @@ 2 3 -106.999169078071688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6585 % Double Excitation Contribution : 10.3415 % ||T1||/||T2|| : 2.9444 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 | | 0.850656 | | 1 2 | 2 1 | 62 | | -0.334244 | | 1 2 | 4 1 | 64 | | 0.196923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.075669 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.074490 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064823 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.101634 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.065189 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069707 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.113663 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189376 Printed all double excitations greater than 0.064316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5641 % Double Excitation Contribution : 9.4359 % ||T1||/||T2|| : 3.0980 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 | | 0.795128 | | 2 1 | 2 4 | 47 | | -0.468245 | | 2 1 | 3 4 | 48 | | 0.199193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062515 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.092297 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.090902 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.072892 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.074911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.190330 Printed all double excitations greater than 0.061436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5917 % Double Excitation Contribution : 9.4083 % ||T1||/||T2|| : 3.1031 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 | | 0.275953 | | 1 2 | 2 1 | 62 | | 0.709972 | | 1 2 | 3 1 | 63 | | -0.483947 | | 1 2 | 4 1 | 64 | | -0.190435 | | 1 2 | 6 1 | 66 | | 0.194212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.092257 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063553 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.079233 | | 1 1 2 1 | 23 11 1 4 | 83 95 | 8919 | 0.062209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190359 Printed all double excitations greater than 0.061346 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= 0.291913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207434 5.644559 2 0.284968 7.754370 3 0.291921 7.943561 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.999161259843177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6702 % Double Excitation Contribution : 10.3298 % ||T1||/||T2|| : 2.9463 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 | | 0.850706 | | 1 2 | 2 1 | 62 | | -0.334290 | | 1 2 | 4 1 | 64 | | 0.196929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.075604 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.074450 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064758 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.101559 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.065118 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069645 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.113590 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189389 Printed all double excitations greater than 0.064280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5734 % Double Excitation Contribution : 9.4266 % ||T1||/||T2|| : 3.0997 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 | | 0.795173 | | 2 1 | 2 4 | 47 | | -0.468267 | | 2 1 | 3 4 | 48 | | 0.199188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062508 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.092236 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.090841 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.072841 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.074879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.190340 Printed all double excitations greater than 0.061406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6012 % Double Excitation Contribution : 9.3988 % ||T1||/||T2|| : 3.1048 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 | | 0.276010 | | 1 2 | 2 1 | 62 | | 0.710006 | | 1 2 | 3 1 | 63 | | -0.483964 | | 1 2 | 4 1 | 64 | | -0.190439 | | 1 2 | 6 1 | 66 | | 0.194205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.092200 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063545 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.079179 | | 1 1 2 1 | 23 11 1 4 | 83 95 | 8919 | 0.062173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.190369 Printed all double excitations greater than 0.061315 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= 0.284968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207461 5.645291 2 0.284985 7.754846 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.006096422152524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7072 % Double Excitation Contribution : 10.2928 % ||T1||/||T2|| : 2.9522 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 | | 0.850888 | | 1 2 | 2 1 | 62 | | -0.334351 | | 1 2 | 4 1 | 64 | | 0.196959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.075376 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.074324 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064520 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.101284 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.064909 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069455 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.113353 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189428 Printed all double excitations greater than 0.064165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6026 % Double Excitation Contribution : 9.3974 % ||T1||/||T2|| : 3.1050 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 | | 0.795307 | | 2 1 | 2 4 | 47 | | -0.468336 | | 2 1 | 3 4 | 48 | | 0.199218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062514 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.092023 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.090621 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.072684 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.074788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.190371 Printed all double excitations greater than 0.061310 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207790 5.654249 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207789 5.654233 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 -107.083292517662997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0844 % Double Excitation Contribution : 9.9156 % ||T1||/||T2|| : 3.0142 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 | | 0.852553 | | 1 2 | 2 1 | 62 | | -0.335353 | | 1 2 | 4 1 | 64 | | 0.197612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.073081 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.072993 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.098488 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.067474 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.110921 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.189826 Printed all double excitations greater than 0.062978 ******************************************************************************* -------------------------- 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= 0.289900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2061504688 5.6096396121 2 0.2834487953 7.7130340719 3 0.2883454006 7.8462774818 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.084931308090773 @@ 2 2 -107.007632981642416 @@ 2 3 -107.002736376276204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1862 % Double Excitation Contribution (+/-): 1.1411 % / 2.6727 % ||T1||/||T2|| : 5.0220 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 | | 0.871143 | | 1 2 | 2 1 | 62 | | -0.358534 | | 1 2 | 4 1 | 64 | | 0.217363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.047582 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.051939 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.057355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6012 % Double Excitation Contribution (+/-): 1.0115 % / 2.3873 % ||T1||/||T2|| : 5.3313 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 | | 0.803277 | | 2 1 | 2 4 | 47 | | -0.485837 | | 2 1 | 3 4 | 48 | | 0.215965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037581 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045606 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041898 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045777 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.037522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5831 % Double Excitation Contribution (+/-): 1.0254 % / 2.3915 % ||T1||/||T2|| : 5.3166 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 | | 0.301983 | | 1 2 | 2 1 | 62 | | 0.701181 | | 1 2 | 3 1 | 63 | | -0.493290 | | 1 2 | 4 1 | 64 | | -0.207949 | | 1 2 | 6 1 | 66 | | 0.224688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042948 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036970 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= 0.288345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206162 5.609950 2 0.283453 7.713144 3 0.288329 7.845840 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.002752456283218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1898 % Double Excitation Contribution (+/-): 1.1399 % / 2.6703 % ||T1||/||T2|| : 5.0245 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 | | 0.871144 | | 1 2 | 2 1 | 62 | | -0.358580 | | 1 2 | 4 1 | 64 | | 0.217364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.047553 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.051908 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.057328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6038 % Double Excitation Contribution (+/-): 1.0106 % / 2.3856 % ||T1||/||T2|| : 5.3334 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 | | 0.803286 | | 2 1 | 2 4 | 47 | | -0.485832 | | 2 1 | 3 4 | 48 | | 0.215959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037560 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045584 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041875 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045754 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.037508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5832 % Double Excitation Contribution (+/-): 1.0253 % / 2.3915 % ||T1||/||T2|| : 5.3167 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 | | 0.302009 | | 1 2 | 2 1 | 62 | | 0.701109 | | 1 2 | 3 1 | 63 | | -0.493267 | | 1 2 | 4 1 | 64 | | -0.207914 | | 1 2 | 6 1 | 66 | | 0.224668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042946 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036969 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= 0.283453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206190 5.610713 2 0.283474 7.713712 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.007608076659736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2010 % Double Excitation Contribution (+/-): 1.1361 % / 2.6629 % ||T1||/||T2|| : 5.0321 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 | | 0.871209 | | 1 2 | 2 1 | 62 | | -0.358585 | | 1 2 | 4 1 | 64 | | 0.217353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.047456 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.051813 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.057234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6126 % Double Excitation Contribution (+/-): 1.0075 % / 2.3799 % ||T1||/||T2|| : 5.3405 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 | | 0.803341 | | 2 1 | 2 4 | 47 | | -0.485837 | | 2 1 | 3 4 | 48 | | 0.215941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037487 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045509 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041797 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045678 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.037470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036810 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206457 5.617968 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206460 5.618049 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.084622255761431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3660 % Double Excitation Contribution (+/-): 1.0777 % / 2.5563 % ||T1||/||T2|| : 5.1496 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 | | 0.871662 | | 1 2 | 2 1 | 62 | | -0.359338 | | 1 2 | 4 1 | 64 | | 0.218026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.045874 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.050340 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.055917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038126 ******************************************************************************* -------------------------- 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= 0.294141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2074201470 5.6441893126 2 0.2849591354 7.7541325181 3 0.2919126988 7.9433486038 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.083661629921252 @@ 3 2 -107.006122641486940 @@ 3 3 -106.999169078071688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6585 % Double Excitation Contribution : 10.3415 % ||T1||/||T2|| : 2.9444 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 | | 0.850656 | | 1 3 | 2 1 | 68 | | -0.334244 | | 1 3 | 4 1 | 70 | | 0.196923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.075669 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.065189 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069707 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.113663 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072809 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.074490 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064823 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.101634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189376 Printed all double excitations greater than 0.064316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5641 % Double Excitation Contribution : 9.4359 % ||T1||/||T2|| : 3.0980 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 | | 0.795128 | | 3 1 | 2 4 | 47 | | -0.468245 | | 3 1 | 3 4 | 48 | | 0.199193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062515 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.090902 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.092297 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.072892 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.074911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.190330 Printed all double excitations greater than 0.061436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5917 % Double Excitation Contribution : 9.4083 % ||T1||/||T2|| : 3.1031 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 | | 0.275953 | | 1 3 | 2 1 | 68 | | 0.709972 | | 1 3 | 3 1 | 69 | | -0.483947 | | 1 3 | 4 1 | 70 | | -0.190435 | | 1 3 | 6 1 | 72 | | 0.194212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.079233 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.092257 | | 3 1 1 1 | 10 21 1 4 | 10 105 | 9786 | 0.062209 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190359 Printed all double excitations greater than 0.061346 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= 0.291913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207434 5.644559 2 0.284968 7.754370 3 0.291921 7.943561 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.999161259843163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6702 % Double Excitation Contribution : 10.3298 % ||T1||/||T2|| : 2.9463 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 | | 0.850706 | | 1 3 | 2 1 | 68 | | -0.334290 | | 1 3 | 4 1 | 70 | | 0.196929 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.075604 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.065118 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069645 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.113590 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072795 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.074450 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064758 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.101559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189389 Printed all double excitations greater than 0.064280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5734 % Double Excitation Contribution : 9.4266 % ||T1||/||T2|| : 3.0997 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 | | 0.795173 | | 3 1 | 2 4 | 47 | | -0.468267 | | 3 1 | 3 4 | 48 | | 0.199188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062508 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.090841 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.092236 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.072841 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.074879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.190340 Printed all double excitations greater than 0.061406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6012 % Double Excitation Contribution : 9.3988 % ||T1||/||T2|| : 3.1048 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 | | 0.276010 | | 1 3 | 2 1 | 68 | | 0.710006 | | 1 3 | 3 1 | 69 | | -0.483964 | | 1 3 | 4 1 | 70 | | -0.190439 | | 1 3 | 6 1 | 72 | | 0.194205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.079179 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.092200 | | 3 1 1 1 | 10 21 1 4 | 10 105 | 9786 | 0.062173 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.190369 Printed all double excitations greater than 0.061315 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= 0.284968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207461 5.645291 2 0.284985 7.754846 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.006096422152524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7072 % Double Excitation Contribution : 10.2928 % ||T1||/||T2|| : 2.9522 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 | | 0.850888 | | 1 3 | 2 1 | 68 | | -0.334351 | | 1 3 | 4 1 | 70 | | 0.196959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.075376 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.064909 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069455 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.113353 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072802 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.074324 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064520 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.101284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.189428 Printed all double excitations greater than 0.064165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6026 % Double Excitation Contribution : 9.3974 % ||T1||/||T2|| : 3.1050 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 | | 0.795307 | | 3 1 | 2 4 | 47 | | -0.468336 | | 3 1 | 3 4 | 48 | | 0.199218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062514 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.090621 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.092023 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.072684 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.074788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.190371 Printed all double excitations greater than 0.061310 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207790 5.654249 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207789 5.654233 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 -107.083292517662983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0844 % Double Excitation Contribution : 9.9156 % ||T1||/||T2|| : 3.0142 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 | | 0.852553 | | 1 3 | 2 1 | 68 | | -0.335353 | | 1 3 | 4 1 | 70 | | 0.197612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.073081 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.067474 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.110921 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072747 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.072993 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.098488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.189826 Printed all double excitations greater than 0.062978 ******************************************************************************* -------------------------- 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= 0.289900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2061504688 5.6096396121 2 0.2834487953 7.7130340719 3 0.2883454006 7.8462774818 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.084931308090759 @@ 3 2 -107.007632981642416 @@ 3 3 -107.002736376276189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1862 % Double Excitation Contribution (+/-): 1.1411 % / 2.6727 % ||T1||/||T2|| : 5.0220 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 | | 0.871143 | | 1 3 | 2 1 | 68 | | -0.358534 | | 1 3 | 4 1 | 70 | | 0.217363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.057355 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.051939 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.047582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6012 % Double Excitation Contribution (+/-): 1.0115 % / 2.3873 % ||T1||/||T2|| : 5.3313 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 | | 0.803277 | | 3 1 | 2 4 | 47 | | -0.485837 | | 3 1 | 3 4 | 48 | | 0.215965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045777 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037581 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045606 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.037522 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5831 % Double Excitation Contribution (+/-): 1.0254 % / 2.3915 % ||T1||/||T2|| : 5.3166 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 | | 0.301983 | | 1 3 | 2 1 | 68 | | 0.701181 | | 1 3 | 3 1 | 69 | | -0.493290 | | 1 3 | 4 1 | 70 | | -0.207949 | | 1 3 | 6 1 | 72 | | 0.224688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039252 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036970 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= 0.288345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206162 5.609950 2 0.283453 7.713144 3 0.288329 7.845840 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.002752456283204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1898 % Double Excitation Contribution (+/-): 1.1399 % / 2.6703 % ||T1||/||T2|| : 5.0245 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 | | 0.871144 | | 1 3 | 2 1 | 68 | | -0.358580 | | 1 3 | 4 1 | 70 | | 0.217364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.057328 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.051908 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.047553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6038 % Double Excitation Contribution (+/-): 1.0106 % / 2.3856 % ||T1||/||T2|| : 5.3334 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 | | 0.803286 | | 3 1 | 2 4 | 47 | | -0.485832 | | 3 1 | 3 4 | 48 | | 0.215959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045754 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037560 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045584 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.037508 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5832 % Double Excitation Contribution (+/-): 1.0253 % / 2.3915 % ||T1||/||T2|| : 5.3167 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 | | 0.302009 | | 1 3 | 2 1 | 68 | | 0.701109 | | 1 3 | 3 1 | 69 | | -0.493267 | | 1 3 | 4 1 | 70 | | -0.207914 | | 1 3 | 6 1 | 72 | | 0.224668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039251 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036969 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= 0.283453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206190 5.610713 2 0.283474 7.713712 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.007608076659722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2010 % Double Excitation Contribution (+/-): 1.1361 % / 2.6629 % ||T1||/||T2|| : 5.0321 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 | | 0.871209 | | 1 3 | 2 1 | 68 | | -0.358585 | | 1 3 | 4 1 | 70 | | 0.217353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.057234 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.051813 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.047456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6126 % Double Excitation Contribution (+/-): 1.0075 % / 2.3799 % ||T1||/||T2|| : 5.3405 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 | | 0.803341 | | 3 1 | 2 4 | 47 | | -0.485837 | | 3 1 | 3 4 | 48 | | 0.215941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045678 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037487 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045509 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.037470 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036810 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206457 5.617968 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206460 5.618049 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.084622255761431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3660 % Double Excitation Contribution (+/-): 1.0777 % / 2.5563 % ||T1||/||T2|| : 5.1496 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 | | 0.871662 | | 1 3 | 2 1 | 68 | | -0.359338 | | 1 3 | 4 1 | 70 | | 0.218026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.055917 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.050340 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.045874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038126 ******************************************************************************* -------------------------- 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= 0.353410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2678961331 7.2898246053 2 0.2692277752 7.3260604306 3 0.3499967140 9.5238950578 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.023185643841217 @@ 4 2 -107.021854001723483 @@ 4 3 -106.941085062875359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0707 % Double Excitation Contribution : 9.9293 % ||T1||/||T2|| : 3.0118 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 | | 0.566176 | | 2 3 | 2 1 | 41 | | -0.320946 | | 3 2 | 1 1 | 25 | | 0.566176 | | 3 2 | 2 1 | 26 | | -0.320946 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.074242 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.067215 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.067215 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.074242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.189811 Printed all double excitations greater than 0.063022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2406 % Double Excitation Contribution : 9.7594 % ||T1||/||T2|| : 3.0408 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 | | 0.568452 | | 2 3 | 2 1 | 41 | | -0.319330 | | 3 2 | 1 1 | 25 | | -0.568450 | | 3 2 | 2 1 | 26 | | 0.319328 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.073937 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.067478 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.067479 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.189990 Printed all double excitations greater than 0.062480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1367 % Double Excitation Contribution : 9.8633 % ||T1||/||T2|| : 3.0230 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 | | 0.346576 | | 2 3 | 2 1 | 41 | | 0.553462 | | 3 2 | 1 1 | 25 | | 0.346500 | | 3 2 | 2 1 | 26 | | 0.553338 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.063900 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.063914 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.071098 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.071083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.189881 Printed all double excitations greater than 0.062812 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= 0.349997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267907 7.290120 2 0.269239 7.326360 3 0.350008 9.524197 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.941073949591043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0864 % Double Excitation Contribution : 9.9136 % ||T1||/||T2|| : 3.0145 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 | | 0.566231 | | 2 3 | 2 1 | 41 | | -0.320969 | | 3 2 | 1 1 | 25 | | 0.566231 | | 3 2 | 2 1 | 26 | | -0.320969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.074171 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.067136 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.067136 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.074171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.189828 Printed all double excitations greater than 0.062972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2570 % Double Excitation Contribution : 9.7430 % ||T1||/||T2|| : 3.0436 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 | | 0.568479 | | 2 3 | 2 1 | 41 | | -0.319397 | | 3 2 | 1 1 | 25 | | -0.568479 | | 3 2 | 2 1 | 26 | | 0.319397 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.073861 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.067392 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.067392 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.190007 Printed all double excitations greater than 0.062428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1535 % Double Excitation Contribution : 9.8465 % ||T1||/||T2|| : 3.0259 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 | | 0.346610 | | 2 3 | 2 1 | 41 | | 0.553515 | | 3 2 | 1 1 | 25 | | 0.346534 | | 3 2 | 2 1 | 26 | | 0.553391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.063829 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.063843 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.071034 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.071018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062758 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= 0.269239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268138 7.296417 2 0.269457 7.332310 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= 0.269457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268138 7.296408 2 0.269457 7.332302 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 -107.021624613911086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4305 % Double Excitation Contribution : 9.5695 % ||T1||/||T2|| : 3.0741 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 | | 0.567389 | | 2 3 | 2 1 | 41 | | -0.321392 | | 3 2 | 1 1 | 25 | | 0.567389 | | 3 2 | 2 1 | 26 | | -0.321392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.072611 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.065394 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.065394 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.190190 Printed all double excitations greater than 0.061869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6111 % Double Excitation Contribution : 9.3889 % ||T1||/||T2|| : 3.1066 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 | | 0.569576 | | 2 3 | 2 1 | 41 | | -0.319947 | | 3 2 | 1 1 | 25 | | -0.569576 | | 3 2 | 2 1 | 26 | | 0.319947 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.072250 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.065610 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.065610 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.190380 Printed all double excitations greater than 0.061283 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268142 7.296518 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 -107.022939677420965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4348 % Double Excitation Contribution : 9.5652 % ||T1||/||T2|| : 3.0748 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 | | 0.567404 | | 2 3 | 2 1 | 41 | | -0.321400 | | 3 2 | 1 1 | 25 | | 0.567404 | | 3 2 | 2 1 | 26 | | -0.321400 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.072586 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.065372 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.065372 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.190194 Printed all double excitations greater than 0.061855 ******************************************************************************* -------------------------- 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= 0.352788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2663229171 7.2470152218 2 0.2690859753 7.3222018601 3 0.3496256447 9.5137977463 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.024758859784555 @@ 4 2 -107.021995801584353 @@ 4 3 -106.941456132256562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5953 % Double Excitation Contribution (+/-): 0.8890 % / 2.5157 % ||T1||/||T2|| : 5.3265 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 | | 0.580438 | | 2 3 | 2 1 | 41 | | -0.335213 | | 3 2 | 1 1 | 25 | | 0.580439 | | 3 2 | 2 1 | 26 | | -0.335213 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037633 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4850 % Double Excitation Contribution (+/-): 0.9231 % / 2.5919 % ||T1||/||T2|| : 5.2392 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 | | 0.587661 | | 2 3 | 2 1 | 41 | | -0.329915 | | 3 2 | 1 1 | 25 | | -0.587662 | | 3 2 | 2 1 | 26 | | 0.329916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.038547 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.038547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196454 Printed all double excitations greater than 0.037497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2433 % Double Excitation Contribution (+/-): 1.1543 % / 2.6023 % ||T1||/||T2|| : 5.0616 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 | | 0.365015 | | 2 3 | 2 1 | 41 | | 0.566082 | | 3 2 | 1 1 | 25 | | 0.364931 | | 3 2 | 2 1 | 26 | | 0.565945 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007869 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007929 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007931 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007871 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013966 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014904 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024846 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010944 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016709 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010191 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.011318 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.012012 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.021593 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.023793 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.020873 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.023565 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019886 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019282 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.027700 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032247 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008619 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012027 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014541 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015576 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018887 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008188 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.008351 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008183 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.015067 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.015597 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012614 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013877 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009006 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010264 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009689 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011753 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010947 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016713 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008417 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.031391 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019891 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019287 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032255 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008621 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014544 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018892 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.008349 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008181 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013219 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.031384 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014377 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022688 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022619 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008492 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008713 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011225 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013376 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013482 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.015638 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.014719 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.017972 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013222 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014381 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022624 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010193 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.020608 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021150 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036071 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009567 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.017626 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024151 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.015064 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015594 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012611 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013874 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009004 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010262 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009687 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011751 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008415 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.020603 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021144 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036062 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009564 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.017622 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024145 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008715 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013379 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013970 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014907 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024852 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.011320 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.012015 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.021598 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.023799 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.020878 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.023571 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013485 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.015641 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.014722 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.017977 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022694 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.027707 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012030 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008494 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011227 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015580 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.007753 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= 0.349626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266338 7.247427 2 0.269105 7.322725 3 0.349647 9.514369 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.941435128923857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6010 % Double Excitation Contribution (+/-): 0.8873 % / 2.5117 % ||T1||/||T2|| : 5.3311 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 | | 0.580452 | | 2 3 | 2 1 | 41 | | -0.335239 | | 3 2 | 1 1 | 25 | | 0.580452 | | 3 2 | 2 1 | 26 | | -0.335239 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037597 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4911 % Double Excitation Contribution (+/-): 0.9214 % / 2.5876 % ||T1||/||T2|| : 5.2439 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 | | 0.587663 | | 2 3 | 2 1 | 41 | | -0.329957 | | 3 2 | 1 1 | 25 | | -0.587664 | | 3 2 | 2 1 | 26 | | 0.329958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.038512 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.038512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.037464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2503 % Double Excitation Contribution (+/-): 1.1519 % / 2.5979 % ||T1||/||T2|| : 5.0664 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 | | 0.365051 | | 2 3 | 2 1 | 41 | | 0.566093 | | 3 2 | 1 1 | 25 | | 0.364966 | | 3 2 | 2 1 | 26 | | 0.565956 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007868 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007928 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007930 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007870 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013940 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014880 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024820 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010939 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016706 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010190 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.011297 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011992 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.021563 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.023765 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.020854 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.023547 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019856 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019255 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.027666 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032213 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008610 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012021 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014535 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015573 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018884 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008180 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.008335 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008165 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.015044 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.015573 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012601 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013864 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008999 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010258 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009687 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011750 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010941 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016710 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008414 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.031339 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019860 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019259 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032220 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008613 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014538 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018888 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.008333 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008163 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013191 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.031331 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014355 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022660 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022591 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008484 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008710 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011222 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013374 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013474 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.015629 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.014715 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.017968 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013194 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014358 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022597 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010192 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.020577 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021121 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036040 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009558 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.017620 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024148 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.015040 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015570 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012598 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013860 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008997 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010256 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009684 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011748 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008412 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.020572 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021115 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036031 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009555 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.017616 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024142 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008712 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013377 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013943 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014883 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024825 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.011300 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011995 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.021568 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.023771 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.020859 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.023553 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013477 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.015633 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.014718 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.017973 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022665 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.027673 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012024 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008486 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011224 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015577 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.007746 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= 0.269105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266500 7.251832 2 0.269308 7.328240 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= 0.269308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266502 7.251889 2 0.269310 7.328297 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.021771798411066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7410 % Double Excitation Contribution (+/-): 0.8473 % / 2.4117 % ||T1||/||T2|| : 5.4484 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 | | 0.580845 | | 2 3 | 2 1 | 41 | | -0.335363 | | 3 2 | 1 1 | 25 | | 0.580845 | | 3 2 | 2 1 | 26 | | -0.335363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036731 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6330 % Double Excitation Contribution (+/-): 0.8793 % / 2.4877 % ||T1||/||T2|| : 5.3573 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 | | 0.588008 | | 2 3 | 2 1 | 41 | | -0.330224 | | 3 2 | 1 1 | 25 | | -0.588008 | | 3 2 | 2 1 | 26 | | 0.330223 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037635 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036699 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266510 7.252111 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.024571587107289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7450 % Double Excitation Contribution (+/-): 0.8462 % / 2.4088 % ||T1||/||T2|| : 5.4518 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 | | 0.580857 | | 2 3 | 2 1 | 41 | | -0.335378 | | 3 2 | 1 1 | 25 | | 0.580857 | | 3 2 | 2 1 | 26 | | -0.335378 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036704 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036083 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9690152946 Total MP2 energy: -107.2830182142 Total CC2 energy: -107.2882565182 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1886050 | 5.13220 | 41394.002 | 91.19 | | ^1A1 | 2 | 0.2347827 | 6.38876 | 51528.842 | 91.55 | | ^1A1 | 3 | 0.2383578 | 6.48605 | 52313.488 | 90.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1872916 | 5.09646 | 41105.746 | 96.63 | | ^3A1 | 2 | 0.2313852 | 6.29631 | 50783.171 | 97.02 | | ^3A1 | 3 | 0.2341628 | 6.37189 | 51392.792 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1721008 | 4.68310 | 37771.749 | 90.91 | | ^1B1 | 2 | 0.2517359 | 6.85008 | 55249.632 | 91.40 | | ^1B1 | 3 | 0.2568087 | 6.98812 | 56362.992 | 91.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1717638 | 4.67393 | 37697.790 | 96.62 | | ^3B1 | 2 | 0.2510256 | 6.83075 | 55093.750 | 96.80 | | ^3B1 | 3 | 0.2542017 | 6.91718 | 55790.825 | 96.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1721008 | 4.68310 | 37771.749 | 90.91 | | ^1B2 | 2 | 0.2517359 | 6.85008 | 55249.632 | 91.40 | | ^1B2 | 3 | 0.2568087 | 6.98812 | 56362.992 | 91.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1717638 | 4.67393 | 37697.790 | 96.62 | | ^3B2 | 2 | 0.2510256 | 6.83075 | 55093.750 | 96.80 | | ^3B2 | 3 | 0.2542017 | 6.91718 | 55790.825 | 96.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2347823 | 6.38875 | 51528.750 | 91.06 | | ^1A2 | 2 | 0.2360888 | 6.42430 | 51815.496 | 91.36 | | ^1A2 | 3 | 0.3104453 | 8.44765 | 68134.870 | 90.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2341644 | 6.37194 | 51393.140 | 96.87 | | ^3A2 | 2 | 0.2358535 | 6.41790 | 51763.850 | 96.74 | | ^3A2 | 3 | 0.3103124 | 8.44403 | 68105.703 | 96.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0996515677 2 ^1A1 -107.0534738379 3 ^1A1 -107.0498987265 1 ^3A1 -107.1009649580 2 ^3A1 -107.0568713627 3 ^3A1 -107.0540937262 1 ^1B1 -107.1161557668 2 ^1B1 -107.0365206678 3 ^1B1 -107.0314478306 1 ^3B1 -107.1164927477 2 ^3B1 -107.0372309198 3 ^3B1 -107.0340548124 1 ^1B2 -107.1161557668 2 ^1B2 -107.0365206678 3 ^1B2 -107.0314478306 1 ^3B2 -107.1164927477 2 ^3B2 -107.0372309198 3 ^3B2 -107.0340548124 1 ^1A2 -107.0534742576 2 ^1A2 -107.0521677457 3 ^1A2 -106.9778112040 1 ^3A2 -107.0540921426 2 ^3A2 -107.0524030605 3 ^3A2 -106.9779440985 Total SCF energy: -106.9690152946 Total RSTAR energy: -107.2882565182 Total CCSD energy: -107.2814922468 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2298133 | 6.25354 | 50438.189 | 95.09 | | ^1A1 | 2 | 0.2708843 | 7.37114 | 59452.223 | 95.07 | | ^1A1 | 3 | 0.2857118 | 7.77461 | 62706.493 | 94.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2255117 | 6.13649 | 49494.095 | 98.35 | | ^3A1 | 2 | 0.2636121 | 7.17325 | 57856.171 | 98.48 | | ^3A1 | 3 | 0.2682953 | 7.30069 | 58884.009 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2123407 | 5.77808 | 46603.401 | 94.95 | | ^1B1 | 2 | 0.2883843 | 7.84734 | 63293.046 | 95.09 | | ^1B1 | 3 | 0.2941414 | 8.00399 | 64556.567 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2101044 | 5.71723 | 46112.593 | 98.32 | | ^3B1 | 2 | 0.2859326 | 7.78062 | 62754.946 | 98.39 | | ^3B1 | 3 | 0.2898996 | 7.88857 | 63625.614 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2123407 | 5.77808 | 46603.401 | 94.95 | | ^1B2 | 2 | 0.2883843 | 7.84734 | 63293.046 | 95.09 | | ^1B2 | 3 | 0.2941414 | 8.00399 | 64556.567 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2101044 | 5.71723 | 46112.593 | 98.32 | | ^3B2 | 2 | 0.2859326 | 7.78062 | 62754.946 | 98.39 | | ^3B2 | 3 | 0.2898996 | 7.88857 | 63625.614 | 98.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2708837 | 7.37112 | 59452.103 | 94.89 | | ^1A2 | 2 | 0.2720869 | 7.40386 | 59716.177 | 95.12 | | ^1A2 | 3 | 0.3534101 | 9.61678 | 77564.545 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2682952 | 7.30068 | 58883.997 | 98.41 | | ^3A2 | 2 | 0.2717297 | 7.39414 | 59637.786 | 98.34 | | ^3A2 | 3 | 0.3527884 | 9.59986 | 77428.100 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0516789475 2 ^1A1 -107.0106079837 3 ^1A1 -106.9957804377 1 ^3A1 -107.0559805556 2 ^3A1 -107.0178801310 3 ^3A1 -107.0131969604 1 ^1B1 -107.0691515245 2 ^1B1 -106.9931079059 3 ^1B1 -106.9873508842 1 ^3B1 -107.0713878116 2 ^3B1 -106.9955596712 3 ^3B1 -106.9915926154 1 ^1B2 -107.0691515245 2 ^1B2 -106.9931079059 3 ^1B2 -106.9873508842 1 ^3B2 -107.0713878116 2 ^3B2 -106.9955596712 3 ^3B2 -106.9915926154 1 ^1A2 -107.0106085310 2 ^1A2 -107.0094053241 3 ^1A2 -106.9280821743 1 ^3A2 -107.0131970150 2 ^3A2 -107.0097624977 3 ^3A2 -106.9287038609 Total SCF energy: -106.9690152946 Total RSTAR energy: -107.2814922468 Total CC3 energy: -107.2910817769 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2243892 | 6.10594 | 49247.731 | 90.14 | | ^1A1 | 2 | 0.2681389 | 7.29643 | 58849.693 | 90.89 | | ^1A1 | 3 | 0.2782964 | 7.57283 | 61078.990 | 88.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2216179 | 6.03053 | 48639.496 | 96.30 | | ^3A1 | 2 | 0.2627006 | 7.14845 | 57656.114 | 96.90 | | ^3A1 | 3 | 0.2664831 | 7.25137 | 58486.276 | 96.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2077893 | 5.65423 | 45604.471 | 90.08 | | ^1B1 | 2 | 0.2849854 | 7.75485 | 62547.055 | 90.60 | | ^1B1 | 3 | 0.2919205 | 7.94356 | 64069.147 | 90.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2064595 | 5.61805 | 45312.627 | 96.37 | | ^3B1 | 2 | 0.2834737 | 7.71371 | 62215.285 | 96.61 | | ^3B1 | 3 | 0.2883293 | 7.84584 | 63280.971 | 96.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2077893 | 5.65423 | 45604.471 | 90.08 | | ^1B2 | 2 | 0.2849854 | 7.75485 | 62547.055 | 90.60 | | ^1B2 | 3 | 0.2919205 | 7.94356 | 64069.147 | 90.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2064595 | 5.61805 | 45312.627 | 96.37 | | ^3B2 | 2 | 0.2834737 | 7.71371 | 62215.285 | 96.61 | | ^3B2 | 3 | 0.2883293 | 7.84584 | 63280.971 | 96.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2681421 | 7.29652 | 58850.388 | 90.43 | | ^1A2 | 2 | 0.2694572 | 7.33230 | 59139.011 | 90.61 | | ^1A2 | 3 | 0.3500078 | 9.52420 | 76817.838 | 90.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2665102 | 7.25211 | 58492.225 | 96.75 | | ^3A2 | 2 | 0.2693100 | 7.32830 | 59106.708 | 96.63 | | ^3A2 | 3 | 0.3496466 | 9.51437 | 76738.568 | 96.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0666926006 2 ^1A1 -107.0229428424 3 ^1A1 -107.0127854182 1 ^3A1 -107.0694639260 2 ^3A1 -107.0283811890 3 ^3A1 -107.0245986952 1 ^1B1 -107.0832925177 2 ^1B1 -107.0060964222 3 ^1B1 -106.9991612598 1 ^3B1 -107.0846222558 2 ^3B1 -107.0076080767 3 ^3B1 -107.0027524563 1 ^1B2 -107.0832925177 2 ^1B2 -107.0060964222 3 ^1B2 -106.9991612598 1 ^3B2 -107.0846222558 2 ^3B2 -107.0076080767 3 ^3B2 -107.0027524563 1 ^1A2 -107.0229396774 2 ^1A2 -107.0216246139 3 ^1A2 -106.9410739496 1 ^3A2 -107.0245715871 2 ^3A2 -107.0217717984 3 ^3A2 -106.9414351289 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 17041.185 1753.691 Date and time (Linux) : Wed Oct 9 17:23:01 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 44 minutes 3 seconds Total wall time used in DALTON: 29 minutes 14 seconds Date and time (Linux) : Wed Oct 9 17:23:01 2019 Host name : nazare020.cluster